From owner-chemistry@ccl.net Wed Sep 20 03:31:01 2006 From: "elainerchan elainerchan(~)gmail.com" To: CCL Subject: CCL: internal to cartesian Message-Id: <-32578-060920032843-25607-/U4zO9Z7t+sfBGToymCDgQ(~)server.ccl.net> X-Original-From: elainerchan Content-Type: multipart/alternative; boundary="----=_Part_46819_32377394.1158737318578" Date: Wed, 20 Sep 2006 00:28:38 -0700 MIME-Version: 1.0 Sent to CCL by: elainerchan [elainerchan]-[gmail.com] ------=_Part_46819_32377394.1158737318578 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline On 9/14/06, Nehru Viji Shankaran chat2viji],[gmail.com < owner-chemistry]-[ccl.net> wrote: > > Sent to CCL by: "Nehru Viji Shankaran" [chat2viji+/-gmail.com] > Hi > > At present i'm working in computational chemistry. > > can anyone tell me the method to calculate the cartesian coordinates from > > the internal coordinates(z-matrix). > > thanks in advance, > > with regards, > > Nehru Viji shankaran. > > chat2viji(_)gmail.com > nehruviji(_)yahoo.co.in > > > Dear Nehru, You can find source code in fortran that you can use to do this in the previously published public report: E. R. Chan, ICCAR: Fortran Program to Convert Internal Coordinates to Cartesian Coordinates, IBM Technical Report (1975)RJ1594(#23718)public With all best wishes, Elaine Rothstein Chan evrmail]-[gmail.com> > > > -- %~%~%~%~%~%~%~%~%~%~%~%~%~% ------=_Part_46819_32377394.1158737318578 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline

On 9/14/06, Nehru Viji Shankaran chat2viji],[gmail.com <owner-chemistry]-[ccl.net > wrote:
Sent to CCL by: "Nehru Viji Shankaran" [chat2viji+/- gmail.com]
Hi

At present i'm working in computational chemistry.

can anyone tell  me the method to calculate the cartesian coordinates from

the internal coordinates(z-matrix).

thanks in advance,

with regards,

Nehru Viji shankaran.

chat2viji(_)gmail.com
nehruviji(_)yahoo.co.in


Dear Nehru,  You can find source code  in fortran that you can use

to do this in the previously published  public report:

E. R. Chan, ICCAR: Fortran Program to Convert Internal Coordinates to Cartesian Coordinates, IBM Technical Report (1975)RJ1594(#23718)public
 
With all best wishes,
Elaine Rothstein Chan
evrmail]-[gmail.com




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%~%~%~%~%~%~%~%~%~%~%~%~%~% ------=_Part_46819_32377394.1158737318578-- From owner-chemistry@ccl.net Wed Sep 20 04:24:01 2006 From: "Andreas Klamt klamt _ cosmologic.de" To: CCL Subject: CCL: LFERs and Partitioning Message-Id: <-32579-060920041957-15318-MPAhSLEouPjNNFECenVanA(~)server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15 Date: Wed, 20 Sep 2006 10:19:20 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt.(0).cosmologic.de] Dear Dave, a few aspects regarding your request: - for partition coefficients between two homogeneous bulk solvents S and S', mostly for those involving where S' is water, LFERs of the kind logKss' = a logPow + b have often been used. Nevertheless, it must be emphazised, that such approach is theoretically very weakly justified. In general an LFER for logKss' should be a linear regression with respect to 5 solute specific descriptors. This has been shown in the tons of papers by Mike Abraham with his 5 Abraham descriptors (which to a large degree are derived from partition coefficients) and by our COSMO-RS sigma moment approach. For a synopsis of both approaches see [J. Chem. Inf. Comput. Sci. 2002, 42, 1320-1331] Hence a linear regression with just one solute specific descriptor (logPow) cannot be sufficient in general. From this consideration it also becomes clear, that theoretically a term like logPow^2 is not justified at all. All logKss' are linear (1) regressions with respect to the same set of descriptors! - a second concern is the fact that phospholipid is not homogeneous. Here the sparial distribution of the polarity on the solute surface comes into play, which is of negligible importance in homogeneous solvents. Two compounds with almost identical logPow may have very different partitioning into phospholipid membranes, depending on the distribution of the polar groups, i.e. whether the groups are arranged in a way that the polar parts can be in the polar region of the phospolipid and the nonpolar in the alkane part, or not. So we should not expect that any such simple linear LFER approach holds for phospholipids Our COSMOtherm software is able to treat both situations. log-partition coefficients can either be directly predicted from fluid phase thermodynamics or by a linear regression with respect to sigma moments. Just recently we have developed an extension of COSMOtherm (COSMOmic) that considers micelles or phospholipid membranes as layered liquids of varying composition, and thus takes into account the structure of these phases. An intensive validation on DMPC-water partition coefficients is just being finished and gives very promising results. Best regards Andreas David Turner d.turner!=!simcyp.com schrieb: > Sent to CCL by: "David Turner" [d.turner : simcyp.com] > I would appreciate some advice on the topic of correlations between octanol-aqueous buffer (o:w) partitioning and phospholipid-aqueous buffer (pl:o) partitioning. In the context of LFERs a correlation might be expressed as: logKpl:o = a*logPow + b. > > Partitioning for a single neutral species has a free energy of transfer (delta mu0) given by: delta mu0 = -RT lnK = -2.3RT lnK, where K is the partition coefficient. Of course the overall K may be the sum of multiple micro partition coefficients whereby the overall free energy of transfer is the sum of transfer free energies for each micro partition. > > Within this framework then the coefficient (a) and offset (b) represent a scaling between the free energies of transfer for the two systems. > > Question 1: Is the above treatment the correct way to view the system? > > Question 2: Can it ever make sense then to add a quadratic term into the relationship eg logKpl:o = a*(logPow)^2 + b*logPow + c? > > Thanks in advance for any comment > > Dave Turner> > > > > > -- ----------------------------------------------------------------------------- Dr. habil. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9 e-mail: klamt(0)cosmologic.de web: www.cosmologic.de ----------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics ----------------------------------------------------------------------------- From owner-chemistry@ccl.net Wed Sep 20 06:58:00 2006 From: "David Turner d.turner]=[simcyp.com" To: CCL Subject: CCL: LFERs and Partitioning Message-Id: <-32580-060920063938-16598-0v9w3FncpZbswS+Htd4IlA/a\server.ccl.net> X-Original-From: "David Turner" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 20 Sep 2006 10:48:33 +0100 MIME-Version: 1.0 Sent to CCL by: "David Turner" [d.turner-.-simcyp.com] Dear Andreas Thanks for the quick response. Yes, I realise that the extent of correlation has the limitations that you point out. However, from a pragmatic viewpoint we need something that is easy for non-QSAR/comp chem people (eg industrial DMPK) to make use of. If they don't have the descriptors/properties they can't use the model. Also they will be wary if they don't understand the model - logKss' = alogPow + b is quite straightforward, even if its limitations are perhaps not. I believe as you suggest that it is fair to say that the use of the relationship logKss' = alogPow + b is insufficient generally rather than incorrect. I agree with your comments about phospholipid membranes but would add that water is soluble in octan-1-ol (at saturation this is ~4.7% w/w). Franks, Abraham and Lieb (1993) provided evidence from diffraction studies that the combination has structure and may provide microenvironments where charged/polar groups may reside. The non-polar microenvironment formed by the octan-1-ol aliphatic chains will then much more closely resemble the hydrophobic interior of lipid bilayers than a homogeneous model of octan-1-ol would allow for. This also commented upon in the excellent review by Avdeef (2001). David ______________________________________________________________ David Turner PhD Tel. +44 114 292 2323 Senior Scientist Direct +44 114 292 2327 Simcyp Ltd Web www.simcyp.com Blades Enterprise Centre, John Street, Sheffield, S2 4SU, UK Enzyme kinetics - pharmacokinetics - and beyond ______________________________________________________________ > -----Original Message----- > From: Andreas Klamt [mailto:klamt::cosmologic.de] > Sent: 20 September 2006 09:19 > To: CCL Subscribers; d.turner::simcyp.com > Subject: Re: CCL: LFERs and Partitioning > > Dear Dave, > > a few aspects regarding your request: > - for partition coefficients between two homogeneous bulk solvents S and > S', mostly for those involving where S' is water, LFERs of the kind > logKss' = a logPow + b > have often been used. Nevertheless, it must be emphazised, that such > approach is theoretically very weakly justified. In general an LFER for > logKss' should be a linear regression with respect to 5 solute specific > descriptors. This has been shown in the tons of papers by Mike Abraham > with his 5 Abraham descriptors (which to a large degree are derived from > partition coefficients) and by our COSMO-RS sigma moment approach. For a > synopsis of both approaches see [J. Chem. Inf. Comput. Sci. 2002, 42, > 1320-1331] Hence a linear regression with just one solute specific > descriptor (logPow) cannot be sufficient in general. From this > consideration it also becomes clear, that theoretically a term like > logPow^2 is not justified at all. All logKss' are linear (1) regressions > with respect to the same set of descriptors! > > - a second concern is the fact that phospholipid is not homogeneous. > Here the sparial distribution of the polarity on the solute surface > comes into play, which is of negligible importance in homogeneous > solvents. Two compounds with almost identical logPow may have very > different partitioning into phospholipid membranes, depending on the > distribution of the polar groups, i.e. whether the groups are arranged > in a way that the polar parts can be in the polar region of the > phospolipid and the nonpolar in the alkane part, or not. So we should > not expect that any such simple linear LFER approach holds for > phospholipids > > Our COSMOtherm software is able to treat both situations. log-partition > coefficients can either be directly predicted from fluid phase > thermodynamics or by a linear regression with respect to sigma moments. > Just recently we have developed an extension of COSMOtherm (COSMOmic) > that considers micelles or phospholipid membranes as layered liquids of > varying composition, and thus takes into account the structure of these > phases. An intensive validation on DMPC-water partition coefficients is > just being finished and gives very promising results. > > Best regards > > Andreas > > > > > David Turner d.turner!=!simcyp.com schrieb: > > Sent to CCL by: "David Turner" [d.turner : simcyp.com] > > I would appreciate some advice on the topic of correlations between > octanol-aqueous buffer (o:w) partitioning and phospholipid-aqueous buffer > (pl:o) partitioning. In the context of LFERs a correlation might be > expressed as: logKpl:o = a*logPow + b. > > > > Partitioning for a single neutral species has a free energy of transfer > (delta mu0) given by: delta mu0 = -RT lnK = -2.3RT lnK, where K is the > partition coefficient. Of course the overall K may be the sum of multiple > micro partition coefficients whereby the overall free energy of transfer > is the sum of transfer free energies for each micro partition. > > > > Within this framework then the coefficient (a) and offset (b) represent > a scaling between the free energies of transfer for the two systems. > > > > Question 1: Is the above treatment the correct way to view the system? > > > > Question 2: Can it ever make sense then to add a quadratic term into the > relationship eg logKpl:o = a*(logPow)^2 + b*logPow + c? > > > > Thanks in advance for any comment > > > > Dave Turner> > > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > > > > > > > > > > > > > > -- > -------------------------------------------------------------------------- > --- > Dr. habil. Andreas Klamt > COSMOlogic GmbH&CoKG > Burscheider Str. 515 > 51381 Leverkusen, Germany > > Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9 > e-mail: klamt::cosmologic.de > web: www.cosmologic.de > -------------------------------------------------------------------------- > --- > COSMOlogic > Your Competent Partner for > Computational Chemistry and Fluid Thermodynamics > -------------------------------------------------------------------------- > --- > > > From owner-chemistry@ccl.net Wed Sep 20 11:30:00 2006 From: "Jim Kress ccl_nospam!A!kressworks.com" To: CCL Subject: CCL: internal to cartesian Message-Id: <-32581-060920112259-5711-0v9w3FncpZbswS+Htd4IlA!=!server.ccl.net> X-Original-From: "Jim Kress" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 20 Sep 2006 11:22:26 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam!^!kressworks.com] How does one get a copy of this report? Jim > -----Original Message----- > From: elainerchan elainerchan(~)gmail.com > [mailto:owner-chemistry**ccl.net] > Sent: Wednesday, September 20, 2006 3:40 AM > To: Kress, Jim > Subject: CCL: internal to cartesian > > Sent to CCL by: elainerchan [elainerchan]-[gmail.com] > ------=_Part_46819_32377394.1158737318578 > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > Content-Transfer-Encoding: 7bit > Content-Disposition: inline > > On 9/14/06, Nehru Viji Shankaran chat2viji],[gmail.com < > owner-chemistry*ccl.net> wrote: > > > > Sent to CCL by: "Nehru Viji Shankaran" [chat2viji+/-gmail.com] Hi > > > > At present i'm working in computational chemistry. > > > > can anyone tell me the method to calculate the cartesian > coordinates > > from > > > > the internal coordinates(z-matrix). > > > > thanks in advance, > > > > with regards, > > > > Nehru Viji shankaran. > > > > chat2viji(_)gmail.com > > nehruviji(_)yahoo.co.in > > > > > > Dear Nehru, You can find source code in fortran that you can use > > > to do this in the previously published public report: > > E. R. Chan, ICCAR: Fortran Program to Convert Internal > Coordinates to Cartesian Coordinates, IBM Technical Report > (1975)RJ1594(#23718)public > > With all best wishes, > Elaine Rothstein Chan > evrmail*gmail.com> > > > > > > > > > -- > %~%~%~%~%~%~%~%~%~%~%~%~%~% > > ------=_Part_46819_32377394.1158737318578 > Content-Type: text/html; charset=ISO-8859-1 > Content-Transfer-Encoding: 7bit > Content-Disposition: inline > >

On 9/14/06, class="gmail_sendername">Nehru Viji Shankaran chat2viji],[ href="http://gmail.com">gmail.com < href="mailto:owner-chemistry*ccl.net">owner-chemistry*ccl.net > > wrote:
style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt > 0pt 0pt 0.8ex; padding-left: 1ex;">Sent to CCL by: > "Nehru Viji Shankaran" [chat2viji+/- href="http://gmail.com"> gmail.com]
Hi

At > present i'm working in computational chemistry.

can > anyone tell  me the method to calculate the > cartesian coordinates from

the internal > coordinates(z-matrix).

thanks in advance,

with > regards,

Nehru Viji > shankaran.

chat2viji(_)gmail.com
nehruviji(_)yahoo.c o.in


Dear Nehru,  You can find source code  > in fortran that you can use

to do this > in the previously published  public report: >

> E. R. Chan, ICCAR: Fortran Program to Convert Internal > Coordinates to Cartesian Coordinates, IBM Technical Report > (1975)RJ1594(#23718)public
 
With all best > wishes,
Elaine Rothstein Chan
href="mailto:evrmail*gmail.com">evrmail*gmail.com

< br>


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-- >
%~%~%~%~%~%~%~%~%~%~%~%~%~% > > ------=_Part_46819_32377394.1158737318578-- > > > > -= This is automatically added to each message by the mailing > script =- To recover the email address of the author of the > message, please change the strange characters on the top line > to the ** sign. You can also look up the X-Original-From: line > in the mail header.> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, > Password: search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+ > > > > > From owner-chemistry@ccl.net Wed Sep 20 15:22:00 2006 From: "Michael E Miller mill%pica.army.mil" To: CCL Subject: CCL:G: C84 nanotube cartesian coordinates Message-Id: <-32582-060920151057-15714-wsnrIz4h9JBtcKiA0WIDVg-x-server.ccl.net> X-Original-From: "Michael E Miller" Date: Wed, 20 Sep 2006 15:10:56 -0400 Sent to CCL by: "Michael E Miller" [mill[*]pica.army.mil] Dear CCL List members, I have obtained an apparently optimized set of cartesian coordinates for the C84 nanotube from: www.cochem2.tutkie.tut.ac.jp/Fuller/higher/higherE.html This website gives the various possible structures and specifies the associated symmetry point group, which is great. Unfortunately, when I run a single point energy calculation, Gaussian 03 is not recognizing the symmetry. I tried this using the C84 D6h cartesian as well as the C84 C2 cartesian coordinates from the aforementioned website. Even with Symm=Loose, gaussian is not recognizing the symmetry. I get a message within the .log file as follows: "The structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired". But, as I said, I have the Symm=Loose included in the route line. Any suggestions are welcome, including another wesite for C84 carteisan coordinates or if someone has a set of coordinates that they know worked, that would be wonderful. Thank you. mill]-[pica.army.mil From owner-chemistry@ccl.net Wed Sep 20 15:57:00 2006 From: "elainerchan elainerchan*gmail.com" To: CCL Subject: CCL: internal to cartesian Message-Id: <-32583-060920154126-24457-qfUGCOLI1iHSLV2QOPitVw[-]server.ccl.net> X-Original-From: elainerchan Content-Type: multipart/alternative; boundary="----=_Part_13237_25680846.1158781280982" Date: Wed, 20 Sep 2006 12:41:20 -0700 MIME-Version: 1.0 Sent to CCL by: elainerchan [elainerchan_+_gmail.com] ------=_Part_13237_25680846.1158781280982 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi Jim! A copy of the report RJ 1594 (#23718) was mailed from IBM TJ Watson Research Ctr.; Library 16-2; 1101 Kitchawan Rd.;Yorktown Heights, N.Y.; 10598; USA On 9/20/06, Jim Kress ccl_nospam!A!kressworks.com wrote: > > Sent to CCL by: "Jim Kress" [ccl_nospam!^!kressworks.com] > How does one get a copy of this report? > > Jim > > > > -----Original Message----- > > From: elainerchan elainerchan(~)gmail.com > > [mailto:owner-chemistry{=}ccl.net] > > Sent: Wednesday, September 20, 2006 3:40 AM > > To: Kress, Jim > > Subject: CCL: internal to cartesian > > > > Sent to CCL by: elainerchan [elainerchan]-[gmail.com] > > ------=_Part_46819_32377394.1158737318578 > > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Content-Transfer-Encoding: 7bit > > Content-Disposition: inline > > > > On 9/14/06, Nehru Viji Shankaran chat2viji],[gmail.com < > > owner-chemistry*ccl.net> wrote: > > > > > > Sent to CCL by: "Nehru Viji Shankaran" [chat2viji+/-gmail.com] Hi > > > > > > At present i'm working in computational chemistry. > > > > > > can anyone tell me the method to calculate the cartesian > > coordinates > > > from > > > > > > the internal coordinates(z-matrix). > > > > > > thanks in advance, > > > > > > with regards, > > > > > > Nehru Viji shankaran. > > > > > > chat2viji(_)gmail.com > > > nehruviji(_)yahoo.co.in > > > > > > > > > Dear Nehru, You can find source code in fortran that you can use > > > > > > to do this in the previously published public report: > > > > E. R. Chan, ICCAR: Fortran Program to Convert Internal > > Coordinates to Cartesian Coordinates, IBM Technical Report > > (1975)RJ1594(#23718)public > > > > With all best wishes, > > Elaine Rothstein Chan > > evrmail*gmail.com> > > > > > > > > > > > > > > > -- > > %~%~%~%~%~%~%~%~%~%~%~%~%~% > > > > ------=_Part_46819_32377394.1158737318578 > > Content-Type: text/html; charset=ISO-8859-1 > > Content-Transfer-Encoding: 7bit > > Content-Disposition: inline > > > >

On 9/14/06, > class="gmail_sendername">Nehru Viji Shankaran chat2viji],[ > href="http://gmail.com">gmail.com < > href="mailto:owner-chemistry*ccl.net">owner-chemistry*ccl.net > > > wrote:
> style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt > > 0pt 0pt 0.8ex; padding-left: 1ex;">Sent to CCL by: > > "Nehru Viji Shankaran" [chat2viji+/- > href="http://gmail.com"> gmail.com]
Hi

At > > present i'm working in computational chemistry.

can > > anyone tell  me the method to calculate the > > cartesian coordinates from

the internal > > coordinates(z-matrix).

thanks in advance,

with > > regards,

Nehru Viji > > shankaran.

chat2viji(_)gmail.com
nehruviji(_)yahoo.c > o.in


Dear Nehru,  You can find source code  > in > fortran that you can use

to do this > > in the previously published  public report: > >

> > E. R. Chan, ICCAR: Fortran Program to Convert Internal > > Coordinates to Cartesian Coordinates, IBM Technical Report > > (1975)RJ1594(#23718)public
 
With all best > > wishes,
Elaine Rothstein Chan
> href="mailto:evrmail*gmail.com">evrmail*gmail.com

< > br>


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-- > >
%~%~%~%~%~%~%~%~%~%~%~%~%~% > > > > ------=_Part_46819_32377394.1158737318578-- > > > > > > > > -= This is automatically added to each message by the mailing > > script =- To recover the email address of the author of the > > message, please change the strange characters on the top line > > to the {=} sign. You can also look up the X-Original-From: line > > in the mail header.> Conferences: > > http://server.ccl.net/chemistry/announcements/conferences/ > > > > Search Messages: http://www.ccl.net/htdig (login: ccl, > > Password: search)> > > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > -+-+-+-+-+> > > > -- %~%~%~%~%~%~%~%~%~%~%~%~%~% ------=_Part_13237_25680846.1158781280982 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline

Hi Jim!        A copy of the report RJ 1594 (#23718) was mailed from
IBM TJ Watson Research Ctr.; Library 16-2; 1101 Kitchawan Rd.;Yorktown Heights, N.Y.; 10598; USA


On 9/20/06, Jim Kress ccl_nospam!A!kressworks.com <owner-chemistry|-|ccl.net> wrote:
Sent to CCL by: "Jim Kress" [ccl_nospam!^!kressworks.com]
How does one get a copy of this report?

Jim


> -----Original Message-----
> From: elainerchan elainerchan(~)gmail.com
> [mailto: owner-chemistry{=}ccl.net]
> Sent: Wednesday, September 20, 2006 3:40 AM
> To: Kress, Jim
> Subject: CCL: internal to cartesian
>
> Sent to CCL by: elainerchan [elainerchan]-[ gmail.com]
> ------=_Part_46819_32377394.1158737318578
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> Content-Transfer-Encoding: 7bit
> Content-Disposition: inline
>
> On 9/14/06, Nehru Viji Shankaran chat2viji],[gmail.com <
> owner-chemistry*ccl.net> wrote:
> >
> > Sent to CCL by: "Nehru Viji Shankaran" [chat2viji+/- gmail.com] Hi
> >
> > At present i'm working in computational chemistry.
> >
> > can anyone tell  me the method to calculate the cartesian
> coordinates
> > from
> >
> > the internal coordinates(z-matrix).
> >
> > thanks in advance,
> >
> > with regards,
> >
> > Nehru Viji shankaran.
> >
> > chat2viji(_)gmail.com
> > nehruviji(_)yahoo.co.in
> >
> >
> > Dear Nehru,  You can find source code  in fortran that you can use
>
>
> to do this in the previously published  public report:
>
> E. R. Chan, ICCAR: Fortran Program to Convert Internal
> Coordinates to Cartesian Coordinates, IBM Technical Report
> (1975)RJ1594(#23718)public
>
> With all best wishes,
> Elaine Rothstein Chan
> evrmail*gmail.com>
> >
> >
> >
>
>
> --
> %~%~%~%~%~%~%~%~%~%~%~%~%~%
>
> ------=_Part_46819_32377394.1158737318578
> Content-Type: text/html; charset=ISO-8859-1
> Content-Transfer-Encoding: 7bit
> Content-Disposition: inline
>
> <br><br><div><span class="gmail_quote">On 9/14/06, <b
> class="gmail_sendername">Nehru Viji Shankaran chat2viji],[<a
> href="http://gmail.com">gmail.com</a></b> &lt;<a
> href="mailto:owner-chemistry*ccl.net">owner-chemistry*ccl.net
> </a>&gt; wrote:</span><blockquote class="gmail_quote"
> style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt
> 0pt 0pt 0.8ex; padding-left: 1ex;">Sent to CCL by:
> &quot;Nehru Viji Shankaran&quot; [chat2viji+/-<a
> href=" http://gmail.com"> gmail.com</a>]<br>Hi<br><br>At
> present i'm working in computational chemistry.<br><br>can
> anyone tell&nbsp;&nbsp;me the method to calculate the
> cartesian coordinates from<br><br>the internal
> coordinates(z-matrix).<br><br>thanks in advance, <br><br>with
> regards,<br><br>Nehru Viji
> shankaran.<br><br>chat2viji(_)gmail.com<br>nehruviji(_)yahoo.c
o.in<br><br><br>Dear Nehru,&nbsp; You can find source code&nbsp; > in
fortran that you can use</blockquote><div><br>to do this
> in the previously published&nbsp; public report:
> <br><br>
> E. R. Chan, ICCAR: Fortran Program to Convert Internal
> Coordinates to Cartesian Coordinates, IBM Technical Report
> (1975)RJ1594(#23718)public <br>&nbsp;<br>With all best
> wishes,<br>Elaine Rothstein Chan<br><a
> href="mailto: evrmail*gmail.com">evrmail*gmail.com</a><br><br><
br></div><br><blockquote class="gmail_quote" style="border-left: > 1px solid
rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex;
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%~%~%~%~%~%~%~%~%~%~%~%~%~% ------=_Part_13237_25680846.1158781280982-- From owner-chemistry@ccl.net Wed Sep 20 16:32:00 2006 From: "Juan E. Peralta juanp{:}rice.edu" To: CCL Subject: CCL:G: C84 nanotube cartesian coordinates Message-Id: <-32584-060920162821-26881-TNnFDgQi2k9KpBXwgExo1A%server.ccl.net> X-Original-From: "Juan E. Peralta" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Wed, 20 Sep 2006 15:28:00 -0500 MIME-Version: 1.0 Sent to CCL by: "Juan E. Peralta" [juanp[-]rice.edu] Dear Michael, Try these coordinates. Juan > Dear CCL List members, > I have obtained an apparently optimized set of cartesian coordinates for the C84 nanotube from: www.cochem2.tutkie.tut.ac.jp/Fuller/higher/higherE.html > > This website gives the various possible structures and specifies the associated symmetry point group, which is great. Unfortunately, when I run a single point energy calculation, Gaussian 03 is not recognizing the symmetry. I tried this using the C84 D6h cartesian as well as the C84 C2 cartesian coordinates from the aforementioned website. Even with Symm=Loose, gaussian is not recognizing the symmetry. I get a message within the .log file as follows: "The structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired". > But, as I said, I have the Symm=Loose included in the route line. Any suggestions are welcome, including another wesite for C84 carteisan coordinates or if someone has a set of coordinates that they know worked, that would be wonderful. > Thank you. > ======================================================================= C84 D6h 0 1 C -0.67086829 4.02910022 -1.18727652 C -1.42546483 4.03217321 0.00000000 C -0.67086829 4.02910022 1.18727652 C 0.67086829 4.02910022 -1.18727652 C 1.42546483 4.03217321 -0.00000000 C 0.67086829 4.02910022 1.18727652 C -2.77923202 3.25057536 0.00000000 C -3.15386900 2.59553910 1.18727652 C -1.12619670 3.26370849 -2.43149952 C -2.26335612 2.60716920 -2.43149952 C -3.15386900 2.59553910 -1.18727652 C 2.26335612 2.60716920 -2.43149952 C 1.12619670 3.26370849 -2.43149952 C 0.00000000 2.80315197 -3.11581993 C 3.15386900 2.59553910 1.18727652 C 2.77923202 3.25057536 0.00000000 C 3.15386900 2.59553910 -1.18727652 C -3.38955282 0.65653930 -2.43149952 C -3.82473729 1.43356113 -1.18727652 C -4.20469684 0.78159785 0.00000000 C -3.82473729 1.43356113 1.18727652 C -3.38955282 -0.65653930 -2.43149952 C -2.26335612 -2.60716920 -2.43149952 C -2.42760082 -1.40157598 -3.11581993 C -1.12619670 -3.26370849 -2.43149952 C 2.42760082 1.40157598 -3.11581993 C 1.36009099 0.78524890 -3.83623011 C 0.00000000 1.57049780 -3.83623011 C -1.36009099 0.78524890 -3.83623011 C -2.42760082 1.40157598 -3.11581993 C 1.36009099 -0.78524890 -3.83623011 C -0.00000000 -1.57049780 -3.83623011 C -1.36009099 -0.78524890 -3.83623011 C 0.00000000 -2.80315197 -3.11581993 C -3.82473729 -1.43356113 -1.18727652 C -4.20469684 -0.78159785 0.00000000 C -3.82473729 -1.43356113 1.18727652 C -3.38955282 -0.65653930 2.43149952 C -3.38955282 0.65653930 2.43149952 C -2.77923202 -3.25057536 0.00000000 C -3.15386900 -2.59553910 1.18727652 C -3.15386900 -2.59553910 -1.18727652 C -1.12619670 3.26370849 2.43149952 C -2.26335612 2.60716920 2.43149952 C -2.42760082 1.40157598 3.11581993 C -2.42760082 -1.40157598 3.11581993 C 0.00000000 -1.57049780 3.83623011 C -1.36009099 -0.78524890 3.83623011 C -1.36009099 0.78524890 3.83623011 C 2.42760082 -1.40157598 3.11581993 C 1.36009099 -0.78524890 3.83623011 C 1.36009099 0.78524890 3.83623011 C -0.00000000 1.57049780 3.83623011 C 0.00000000 2.80315197 3.11581993 C -1.12619670 -3.26370849 2.43149952 C -2.26335612 -2.60716920 2.43149952 C -0.00000000 -2.80315197 3.11581993 C -0.67086829 -4.02910022 -1.18727652 C -1.42546483 -4.03217321 0.00000000 C -0.67086829 -4.02910022 1.18727652 C 1.12619670 3.26370849 2.43149952 C 2.26335612 2.60716920 2.43149952 C 2.42760082 1.40157598 3.11581993 C 3.82473729 -1.43356113 1.18727652 C 3.38955282 -0.65653930 2.43149952 C 3.38955282 0.65653930 2.43149952 C 3.82473729 -1.43356113 -1.18727652 C 4.20469684 -0.78159785 0.00000000 C 1.12619670 -3.26370849 2.43149952 C 3.15386900 -2.59553910 -1.18727652 C 2.77923202 -3.25057536 0.00000000 C 3.15386900 -2.59553910 1.18727652 C 2.26335612 -2.60716920 2.43149952 C 2.26335612 -2.60716920 -2.43149952 C 1.12619670 -3.26370849 -2.43149952 C 0.67086829 -4.02910022 -1.18727652 C 1.42546483 -4.03217321 0.00000000 C 0.67086829 -4.02910022 1.18727652 C 3.38955282 0.65653930 -2.43149952 C 3.38955282 -0.65653930 -2.43149952 C 2.42760082 -1.40157598 -3.11581993 C 3.82473729 1.43356113 1.18727652 C 4.20469684 0.78159785 0.00000000 C 3.82473729 1.43356113 -1.18727652 ======================================================================= -- Juan E. Peralta Department of Chemistry - MS #60 Rice University PO Box 1892 Houston, TX 77251-1892 713-348-2679 http://www.ruf.rice.edu/~juanp/ From owner-chemistry@ccl.net Wed Sep 20 17:07:01 2006 From: "Nuno A. G. Bandeira nuno.bandeira ~ ist.utl.pt" To: CCL Subject: CCL:G: C84 nanotube cartesian coordinates Message-Id: <-32585-060920164650-3772-Qmi97+gpaeFN5cFJ6DNycA{:}server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Date: Wed, 20 Sep 2006 16:46:50 -0400 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira[a]ist.utl.pt] Michael E Miller mill%pica.army.mil wrote: > Sent to CCL by: "Michael E Miller" [mill[*]pica.army.mil] > Dear CCL List members, > I have obtained an apparently optimized set of cartesian coordinates for the C84 nanotube from: www.cochem2.tutkie.tut.ac.jp/Fuller/higher/higherE.html > > This website gives the various possible structures and specifies the associated symmetry point group, which is great. Unfortunately, when I run a single point energy calculation, Gaussian 03 is not recognizing the symmetry. I tried this using the C84 D6h cartesian as well as the C84 C2 cartesian coordinates from the aforementioned website. Even with Symm=Loose, gaussian is not recognizing the symmetry. I get a message within the .log file as follows: "The structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired". > But, as I said, I have the Symm=Loose included in the route line. Any suggestions are welcome, including another wesite for C84 carteisan coordinates or if someone has a set of coordinates that they know worked, that would be wonderful. The geometry on that website lacks significant digits and of course Gaussian gets picky about not having enough symmetry. What you need is a good symmetriser. Chemcraft can do it nicely for you as well as simcon which is embedded in CACAO'98, Gaussview can also do it. The first and latter are commercial the second one is free. Below I attach the coordinates for C84 in D6h. Chemcraft calculated a small deviation (0.002) from the coordinates supplied by the website. Tried it in Gaussian as a test run, the symmetry recognition is automatic and you don't need Symm=Loose. These aren't nanotubes by the way they're fullerenes. At least they don't look tubular to me. Regards, -- Nuno A. G. Bandeira, AMRSC Graduate researcher and molecular sculptor Inorganic and Theoretical Chemistry Group, Faculty of Science University of Lisbon - C8 building, Campo Grande, 1749-016 Lisbon,Portugal http://cqb.fc.ul.pt/intheochem/nuno.html Doctoral student __ IST,Lisbon -- C 4.063668507 0.708605776 -1.205577799 C 3.977505623 1.447412117 0.000000000 C 4.063668507 0.708605776 1.205577799 C 4.063668507 -0.708605776 -1.205577799 C 3.977505623 -1.447412117 0.000000000 C 4.063668507 -0.708605776 1.205577799 C 3.242248475 2.720914855 0.000000000 C 2.645504857 3.164937271 1.205577799 C 3.354079153 1.147296207 -2.403843767 C 2.670627238 2.331069650 -2.403843767 C 2.645504857 3.164937271 -1.205577799 C 2.670627238 -2.331069650 -2.403843767 C 3.354079153 -1.147296207 -2.403843767 C 2.786334001 0.000000000 -3.056202518 C 2.645504857 -3.164937271 1.205577799 C 3.242248475 -2.720914855 0.000000000 C 2.645504857 -3.164937271 -1.205577799 C 0.683451916 3.478365857 -2.403843767 C 1.418163650 3.873543048 -1.205577799 C 0.735257148 4.168326972 0.000000000 C 1.418163650 3.873543048 1.205577799 C -0.683451916 3.478365857 -2.403843767 C -2.670627238 2.331069650 -2.403843767 C -1.393167000 2.413036028 -3.056202518 C -3.354079153 1.147296207 -2.403843767 C 1.393167000 -2.413036028 -3.056202518 C 0.728191763 -1.261265131 -3.530289290 C 1.456383526 0.000000000 -3.530289290 C 0.728191763 1.261265131 -3.530289290 C 1.393167000 2.413036028 -3.056202518 C -0.728191763 -1.261265131 -3.530289290 C -1.456383526 0.000000000 -3.530289290 C -0.728191763 1.261265131 -3.530289290 C -2.786334001 0.000000000 -3.056202518 C -1.418163650 3.873543048 -1.205577799 C -0.735257148 4.168326972 0.000000000 C -1.418163650 3.873543048 1.205577799 C -0.683451916 3.478365857 2.403843767 C 0.683451916 3.478365857 2.403843767 C -3.242248475 2.720914855 0.000000000 C -2.645504857 3.164937271 1.205577799 C -2.645504857 3.164937271 -1.205577799 C 3.354079153 1.147296207 2.403843767 C 2.670627238 2.331069650 2.403843767 C 1.393167000 2.413036028 3.056202518 C -1.393167000 2.413036028 3.056202518 C -1.456383526 0.000000000 3.530289290 C -0.728191763 1.261265131 3.530289290 C 0.728191763 1.261265131 3.530289290 C -1.393167000 -2.413036028 3.056202518 C -0.728191763 -1.261265131 3.530289290 C 0.728191763 -1.261265131 3.530289290 C 1.456383526 0.000000000 3.530289290 C 2.786334001 0.000000000 3.056202518 C -3.354079153 1.147296207 2.403843767 C -2.670627238 2.331069650 2.403843767 C -2.786334001 0.000000000 3.056202518 C -4.063668507 0.708605776 -1.205577799 C -3.977505623 1.447412117 0.000000000 C -4.063668507 0.708605776 1.205577799 C 3.354079153 -1.147296207 2.403843767 C 2.670627238 -2.331069650 2.403843767 C 1.393167000 -2.413036028 3.056202518 C -1.418163650 -3.873543048 1.205577799 C -0.683451916 -3.478365857 2.403843767 C 0.683451916 -3.478365857 2.403843767 C -1.418163650 -3.873543048 -1.205577799 C -0.735257148 -4.168326972 0.000000000 C -3.354079153 -1.147296207 2.403843767 C -2.645504857 -3.164937271 -1.205577799 C -3.242248475 -2.720914855 0.000000000 C -2.645504857 -3.164937271 1.205577799 C -2.670627238 -2.331069650 2.403843767 C -2.670627238 -2.331069650 -2.403843767 C -3.354079153 -1.147296207 -2.403843767 C -4.063668507 -0.708605776 -1.205577799 C -3.977505623 -1.447412117 0.000000000 C -4.063668507 -0.708605776 1.205577799 C 0.683451916 -3.478365857 -2.403843767 C -0.683451916 -3.478365857 -2.403843767 C -1.393167000 -2.413036028 -3.056202518 C 1.418163650 -3.873543048 1.205577799 C 0.735257148 -4.168326972 0.000000000 C 1.418163650 -3.873543048 -1.205577799 From owner-chemistry@ccl.net Wed Sep 20 19:00:00 2006 From: "Jim Kress ccl_nospam+/-kressworks.com" To: CCL Subject: CCL: internal to cartesian Message-Id: <-32586-060920163926-32188-MPAhSLEouPjNNFECenVanA*|*server.ccl.net> X-Original-From: "Jim Kress" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 20 Sep 2006 16:39:07 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam,+,kressworks.com] Thanks. Jim > -----Original Message----- > From: elainerchan elainerchan*gmail.com > [mailto:owner-chemistry]^[ccl.net] > Sent: Wednesday, September 20, 2006 4:04 PM > To: Kress, Jim > Subject: CCL: internal to cartesian > > Sent to CCL by: elainerchan [elainerchan_+_gmail.com] > ------=_Part_13237_25680846.1158781280982 > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > Content-Transfer-Encoding: 7bit > Content-Disposition: inline > > Hi Jim! A copy of the report RJ 1594 (#23718) was mailed from > IBM TJ Watson Research Ctr.; Library 16-2; 1101 Kitchawan > Rd.;Yorktown Heights, N.Y.; 10598; USA > > > On 9/20/06, Jim Kress ccl_nospam!A!kressworks.com > > wrote: > > > > Sent to CCL by: "Jim Kress" [ccl_nospam!^!kressworks.com] > How does one > > get a copy of this report? > > > > Jim > > > > > > > -----Original Message----- > > > From: elainerchan elainerchan(~)gmail.com > > > [mailto:owner-chemistry{=}ccl.net] > > > Sent: Wednesday, September 20, 2006 3:40 AM > > > To: Kress, Jim > > > Subject: CCL: internal to cartesian > > > > > > Sent to CCL by: elainerchan [elainerchan]-[gmail.com] > > > ------=_Part_46819_32377394.1158737318578 > > > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > > Content-Transfer-Encoding: 7bit > > > Content-Disposition: inline > > > > > > On 9/14/06, Nehru Viji Shankaran chat2viji],[gmail.com < > > > owner-chemistry*ccl.net> wrote: > > > > > > > > Sent to CCL by: "Nehru Viji Shankaran" > [chat2viji+/-gmail.com] Hi > > > > > > > > At present i'm working in computational chemistry. > > > > > > > > can anyone tell me the method to calculate the cartesian > > > coordinates > > > > from > > > > > > > > the internal coordinates(z-matrix). > > > > > > > > thanks in advance, > > > > > > > > with regards, > > > > > > > > Nehru Viji shankaran. > > > > > > > > chat2viji(_)gmail.com > > > > nehruviji(_)yahoo.co.in > > > > > > > > > > > > Dear Nehru, You can find source code in fortran that > you can use > > > > > > > > > to do this in the previously published public report: > > > > > > E. R. Chan, ICCAR: Fortran Program to Convert Internal > Coordinates > > > to Cartesian Coordinates, IBM Technical Report > > > (1975)RJ1594(#23718)public > > > > > > With all best wishes, > > > Elaine Rothstein Chan > > > evrmail*gmail.com> > > > > > > > > > > > > > > > > > > > > > -- > > > %~%~%~%~%~%~%~%~%~%~%~%~%~% > > > > > > ------=_Part_46819_32377394.1158737318578 > > > Content-Type: text/html; charset=ISO-8859-1 > > > Content-Transfer-Encoding: 7bit > > > Content-Disposition: inline > > > > > >

On 9/14/06, > > class="gmail_sendername">Nehru Viji Shankaran chat2viji],[ > > href="http://gmail.com">gmail.com < > > href="mailto:owner-chemistry*ccl.net">owner-chemistry*ccl.net > > > > wrote:
> > style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt > > > 0pt 0.8ex; padding-left: 1ex;">Sent to CCL by: > > > "Nehru Viji Shankaran" [chat2viji+/- > > href="http://gmail.com"> gmail.com]
Hi

At > present i'm > > > working in computational chemistry.

can anyone > > > tell  me the method to calculate the cartesian > coordinates > > > from

the internal coordinates(z-matrix).

thanks in > > > advance,

with regards,

Nehru Viji > > > shankaran.

chat2viji(_)gmail.com
nehruviji(_)yahoo.c > > o.in


Dear Nehru,  You can find source > code  > in > > fortran that you can use

to do this > > > in the previously published  public report: > > >

> > > E. R. Chan, ICCAR: Fortran Program to Convert Internal > Coordinates > > > to Cartesian Coordinates, IBM Technical Report > > > (1975)RJ1594(#23718)public
 
With all best > > > wishes,
Elaine Rothstein Chan
> > href="mailto:evrmail*gmail.com">evrmail*gmail.com

< > > br>

style="border-left: > 1px > > solid > > rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; > > > padding-left: 1ex;"
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<> > > br>




-- > > >
%~%~%~%~%~%~%~%~%~%~%~%~%~% > > > > > > ------=_Part_46819_32377394.1158737318578-- > > > > > > > > > > > > -= This is automatically added to each message by the > mailing script > > > =- To recover the email address of the author of the > message, please > > > change the strange characters on the top line to the {=} > sign. You > > > can also> > > > Conferences: > > > http://server.ccl.net/chemistry/announcements/conferences/ > > > > > > Search Messages: http://www.ccl.net/htdig (login: ccl, > > > Password: search)> > > > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > -+-+-+-+-+> > > > > > > > > > -- > %~%~%~%~%~%~%~%~%~%~%~%~%~% > > ------=_Part_13237_25680846.1158781280982 > Content-Type: text/html; charset=ISO-8859-1 > Content-Transfer-Encoding: 7bit > Content-Disposition: inline > >

Hi Jim!        A > copy of the report RJ 1594 (#23718) was mailed from
IBM TJ > Watson Research Ctr.; Library 16-2; 1101 Kitchawan > Rd.;Yorktown Heights, N.Y.; 10598; USA


class="gmail_quote">On 9/20/06, class="gmail_sendername">Jim Kress > ccl_nospam!A!kressworks.com < href="mailto:owner-chemistry(~)ccl.net">owner-chemistry(~)ccl. > net> wrote:
style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt > 0pt 0pt 0.8ex; padding-left: 1ex;"> Sent to CCL by: "Jim > Kress" [ccl_nospam!^!kressworks.com]
How does one get > a copy of this report?

Jim


> > -----Original Message-----
> From: elainerchan > elainerchan(~)gmail.com
> [mailto: > href="mailto:owner-chemistry{=}ccl.net">owner-chemistry{=}ccl. > net]
> Sent: Wednesday, September 20, 2006 3:40 > AM
> To: Kress, Jim
> Subject: CCL: internal to > cartesian
>
> Sent to CCL by: elainerchan > [elainerchan]-[ href="http://gmail.com">gmail.com]
> > ------=_Part_46819_32377394.1158737318578
> > Content-Type: text/plain; charset=ISO-8859-1; > format=flowed
> Content-Transfer-Encoding: 7bit
> > Content-Disposition: inline
>
> On 9/14/06, > Nehru Viji Shankaran chat2viji],[ href="http://gmail.com">gmail.com <
> > owner-chemistry*ccl.net> > wrote:
> >
> > Sent to CCL by: "Nehru > Viji Shankaran" [chat2viji+/- href="http://gmail.com">gmail.com] Hi
> > >
> > At present i'm working in computational > chemistry.
> >
> > can anyone > tell  me the method to calculate the > cartesian
> coordinates
> > from
> > >
> > the internal coordinates(z-matrix).
> > >
> > thanks in advance,
> >
> > > with regards,
> >
> > Nehru Viji > shankaran.
> >
> > > chat2viji(_)gmail.com
> > > nehruviji(_)yahoo.co.in
> >
> >
> > > Dear Nehru,  You can find source > code  in fortran that you can > use
>
>
> to do this in the previously > published  public report: >
>
> E. R. Chan, ICCAR: Fortran Program to > Convert Internal
> Coordinates to Cartesian > Coordinates, IBM Technical Report
> > (1975)RJ1594(#23718)public
>
> With all best > wishes,
> Elaine Rothstein Chan
> evrmail* href="http://gmail.com">gmail.com>
> > >
> >
> >
>
>
> > --
> %~%~%~%~%~%~%~%~%~%~%~%~%~%
>
> > ------=_Part_46819_32377394.1158737318578 >
> Content-Type: text/html; charset=ISO-8859-1
> > Content-Transfer-Encoding: 7bit
> Content-Disposition: > inline
>
> > <br><br><div><span > class="gmail_quote">On 9/14/06, <b
> > class="gmail_sendername">Nehru Viji Shankaran > chat2viji],[<a
> href=" href="http://gmail.com">http://gmail.com"> href="http://gmail.com">gmail.com</a></b> > &lt;<a
> href="mailto: href="mailto:owner-chemistry*ccl.net">owner-chemistry*ccl.net< > /a>">owner-chemistry* href="http://ccl.net">ccl.net
> </a>&gt; > wrote:</span><blockquote > class="gmail_quote"
> > style="border-left: 1px solid rgb(204, 204, 204); > margin: 0pt
> 0pt 0pt 0.8ex; padding-left: > 1ex;">Sent to CCL by:
> &quot;Nehru Viji > Shankaran&quot; [chat2viji+/-<a
> href=" href="http://gmail.com">http://gmail.com"> href="http://gmail.com">gmail.com</a>]<br>Hi&l > t;br><br>At
> present i'm working in > computational chemistry.<br><br>can
> > anyone tell&nbsp;&nbsp;me the method to calculate > the
> cartesian coordinates from<br><br>the > internal
> > coordinates(z-matrix).<br><br>thanks in advance, > <br><br>with
> > regards,<br><br>Nehru Viji
> > shankaran.<br><br>chat2viji(_)gmail.com<br>n > ehruviji(_)yahoo.c
href="http://o.in">o.in<br><br><br>Dear > Nehru,&nbsp; You can find source code&nbsp; > in >
fortran that you can > use</blockquote><div><br>to do this
> > in the previously published&nbsp; public report:
> > <br><br>
> E. R. Chan, ICCAR: Fortran > Program to Convert Internal
> Coordinates to Cartesian > Coordinates, IBM Technical Report
> > (1975)RJ1594(#23718)public <br>&nbsp;<br>With > all best
> wishes,<br>Elaine Rothstein > Chan<br><a
> href="mailto: > href="mailto:evrmail*gmail.com">evrmail*gmail.com"> > ;evrmail* href="http://gmail.com">gmail.com</a><br><b > r><
br></div><br><blockquote > class="gmail_quote" style="border-left: > > 1px solid
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