From owner-chemistry@ccl.net Tue Aug 25 03:14:01 2009 From: "neeraj misra neerajmisra---hotmail.com" To: CCL Subject: CCL: 3D structure Message-Id: <-40066-090825031256-10317-XhkwBJnMfZZXHxBnRJjVlA : server.ccl.net> X-Original-From: "neeraj misra" Date: Tue, 25 Aug 2009 03:12:53 -0400 Sent to CCL by: "neeraj misra" [neerajmisra],[hotmail.com] DEAR MEMBERS, I SHALL BE THANKFUL IF SOMEONE OF YOU COULD TELL ME THE WAY OF DRAWING/BUILDING A 3D STRUCTURE (CAGE TYPE) FOR NANOCLUSTER STUDIES AND ALSO IF I INTEND TO DO DOPING STUDIES. HOW THE MOST STABLE GEOMETRY IS DECIDED/CHOSEN AMONGST A NUMBER OF STRUCTURES AS I AM FINDING IT VERY DIFFICULT TO RUN THE CALCULATIONS FOR ABOUT 150 STRUCTURES.IS THERE ANY WAY WHICH CAN NARROW DOWN MY SEARCH. ANY HELP/SUGGESTION IN THIS REGARD WOULD BE APPRECIATED. SINCERELY YOURS NM From owner-chemistry@ccl.net Tue Aug 25 08:41:01 2009 From: "apoorva Dwivedi apoorvahdi*_*gmail.com" To: CCL Subject: CCL: drawing 3D structures of molecules Message-Id: <-40067-090825030654-9823-pGttBfP1mNeDzMIkkqdtsg:+:server.ccl.net> X-Original-From: "apoorva Dwivedi" Date: Tue, 25 Aug 2009 03:06:50 -0400 Sent to CCL by: "apoorva Dwivedi" [apoorvahdi*gmail.com] DEAR MEMBERS, I SHALL BE THANKFUL IF SOMEONE OF YOU COULD TELL ME THE WAY OF DRAWING/BUILDING A 3D STRUCTURE (CAGE TYPE) FOR NANOCLUSTER STUDIES AND ALSO IF I INTEND TO DO DOPING STUDIES. HOW THE MOST STABLE GEOMETRY IS DECIDED/CHOSEN AMONGST A NUMBER OF STRUCTURES AS I AM FINDING IT VERY DIFFICULT TO RUN THE CALCULATIONS FOR ABOUT 150 STRUCTURES.IS THERE ANY WAY WHICH CAN NARROW DOWN MY SEARCH. ANY HELP/SUGGESTION IN THIS REGARD WOULD BE APPRECIATED. SINCERELY YOURS A DWIVEDI PROJECT FELLOW UGC From owner-chemistry@ccl.net Tue Aug 25 09:55:01 2009 From: "=?ISO-8859-1?Q?=22C=EDntia_C=2E_Vequi-Suplicy=22?= cintiadevequi:-:gmail.com" To: CCL Subject: CCL: Gromacs Error Message-Id: <-40068-090825095250-16549-2q6OkDNDGgVgGsaitoS4gw-$-server.ccl.net> X-Original-From: "=?ISO-8859-1?Q?=22C=EDntia_C=2E_Vequi-Suplicy=22?=" Content-Transfer-Encoding: 7bit Content-Type: text/html; charset=ISO-8859-1 Date: Tue, 25 Aug 2009 10:52:29 -0300 MIME-Version: 1.0 Sent to CCL by: "=?ISO-8859-1?Q?=22C=EDntia_C=2E_Vequi-Suplicy=22?=" [cintiadevequi*gmail.com] Dear Huub,

I checked where cpp is installed and it is in /usr/bin/cpp and I keep getting the same error.
So is there something wrong with my topology file? Do you think so?

Thank you very much for your help.

Cíntia C. Vequi-Suplicy
Biophysics Group
Physics Institute
São Paulo University

Van Dam, Huub (STFC,DL,CSE) huub.van-dam[a]stfc.ac.uk wrote: 
Sent to CCL by: "Van Dam, Huub (STFC,DL,CSE)" [huub.van-dam()stfc.ac.uk]
Dear Cintia,

As you can see your file 'dppc128.top' contains various include statements. I suspect that grompp uses cpp to include the files your .top file is referring to. Clearly in your case there is a problem with that. Either you don't have cpp at all or it is installed in an unusual place. To answer this question type:

	which cpp

If cpp is installed (and in your path) the system will tell where it is. If it turns out that your cpp is not /usr/bin/cpp but something else then you might be able to tell grompp about this in the .mdp file (see gromacs-4.0.5/share/tutor/water/grompp.mdp for example). If you don't have cpp at all (how did GROMACS get compiled on your system?) then it seems you would have to use the -pp option on grompp. I am not sure exactly what this entails but it seems that you might have to provide grompp in that case with an .mdp file that have all includes resolved already. If that is so you either need to find an alternative pre-processor to resolve the include statements for you or you would have to include the files by hand. I hope this helps.

Best wishes,

     Huub

=======================================================
Huub van Dam (huub.van-dam-*-stfc.ac.uk, +44-1925-603933)
=======================================================


-----Original Message-----
  
From: owner-chemistry+huub.van-dam==stfc.ac.uk-*-ccl.net [mailto:owner-chemistry+huub.van-dam==stfc.ac.uk-*-ccl.net] On Behalf Of "Cíntia C. Vequi-Suplicy" cintiadevequi===gmail.com
    
Sent: 19 August 2009 16:18
To: Van Dam, Huub (STFC,DL,CSE)
Subject: CCL: Gromacs Error


Sent to CCL by: "=?ISO-8859-1?Q?=22C=EDntia_C=2E_Vequi-Suplicy=22?=" [cintiadevequi===gmail.com]
Hello,

I am trying to simulate a lipid membrane with Gromacs. I am trying to 
generate the *.tpr file o run the simulation, but every time I use the 
command grompp I got the following error:

checking input for internal consistency...
...ling /usr/bin/cpp
: No such file or directory
cpp exit code: 32512
 dppc128.top > gromppzJXISa'cpp
' command is defined in the .mdp file
*************************************************************
* Important: if you do not have a c-preprocessor installed, *
* you MUST run grompp with the "-pp" command line option    *
* in place of the "-p" option.                              *
*************************************************************
processing topology...
processing coordinates...

-------------------------------------------------------
Program grompp, VERSION 3.3.3
Source code file: ../../../../src/kernel/grompp.c, line: 469

Fatal error:
number of coordinates in coordinate file (dppc128.gro, 17365)
             does not match topology (dppc128.top, 0)
-------------------------------------------------------

"One Cross Each" (Monty Python)

I don´t know  if  I  have problems with the cpp or my input file for 
topology. In the topology file I have the following lines:

;
;    File 'dppc128.top' was generated
;    By user: onbekend (0)
;    On host: onbekend
;    At date: Tue Aug 18 10:02:52 2009
;
;    This is your topology file
;    Pure DPPC bilayer with 128 lipids and 3655 water molecules
;
; The force field files to be include
#include "ffoplsaa.itp"
; Include DPPC topology
#include "dppc.itp"
#include "lipid.itp"
#include "spc.itp"

[ molecules ]
; Compound   #mol
DPP          128
SOL          3655

If anyone can help It will be very nice,

Thank you very much so far,
Cíntia C. Vequi-Suplicy
Biophysics Group
Physics Institute
São Paulo Universityhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messageJob: http://www.ccl.net/jobs http://www.ccl.net/spammers.txt-- 
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From owner-chemistry@ccl.net Tue Aug 25 10:55:01 2009 From: "Martin Bohl martin|*|moldiscovery.com" To: CCL Subject: CCL: 3rd Molecular Discovery Users Meeting (April 25-28, 2010) Message-Id: <-40069-090825095620-18087-2KJSg84hV53WOP19UJg3cw*server.ccl.net> X-Original-From: "Martin Bohl" Date: Tue, 25 Aug 2009 09:56:16 -0400 Sent to CCL by: "Martin Bohl" [martin_-_moldiscovery.com] The 3rd Molecular Discovery Users Meeting on Novel Computational Methods in Cheminformatics, Rational Drug Design and DMPK Prediction (April 25th 28th, 2010) http://www.moldiscovery.com/MDmeeting/meeting.php We are pleased to announce the third MD Users Meeting which will be held in Perugia (Italy) on April 25th - 28th, 2010. The main focus of the meeting will be on the practical use of the MD software in real research applications. Participants will be able to work with the latest release of each MD software product and will also have a unique opportunity to evaluate and try some of the novel software functionality currently under development by scientists at Molecular Discovery. Preliminary program: * DAY 0 (Sun 25th): Arrival and welcome party in the evening, * DAY 1 (Mon 26th): GRID25 - The Structure Based Drug Design state of the art rivisited, * DAY 2 (Tue 27th): MetaSite - Seeking the soft spots, * DAY 3 (Wed 28th): FLAP - Comparing ligands and pockets, * DAY 4 (Thu 29th): MoKa - pKa and tautomer prediction for (macro)molecules Recommendation: The number of rooms for attendees is limited to fifty, so registration should be made as soon as possible. Venue: The meeting will be held in relais Le Terre Del Verde, a wonderful resort centre overlooking luxuriant valleys cloaked in olive groves and vineyards. A green oasis of silence for nature lovers, made even more irresistible by a unique range of services and technology, located in the hills surrounding Gualdo Tadino. Snapshots of the locations are reported in the web page: http://www.leterredelverde.it/index.php?ln=eng Martin Bohl Commercial Director Molecular Discovery Ltd. From owner-chemistry@ccl.net Tue Aug 25 11:41:00 2009 From: "Serdar Badoglu sbadoglu#gazi.edu.tr" To: CCL Subject: CCL: Wave function levels Message-Id: <-40070-090825111537-8453-uKxuO21mT4w7naKs8bEBYw]*[server.ccl.net> X-Original-From: "Serdar Badoglu" Date: Tue, 25 Aug 2009 11:15:33 -0400 Sent to CCL by: "Serdar Badoglu" [sbadoglu#%#gazi.edu.tr] Dear CCL'ers, I was reading a paper (Theochem 678, 2004, 23-29) nowadays and in its section on molecular orbitals I've seen phrases like "at the +/- 0.058 level" or "at higher (e.g. +/- 0.07) wave function values". What are these things? Can you refer me a good source for an explanation? Thank you. From owner-chemistry@ccl.net Tue Aug 25 12:20:02 2009 From: "aa aa(~)chemaxon.hu" To: CCL Subject: CCL: 3D structure Message-Id: <-40071-090825085335-22806-lyLVK3CYjpJgBU3G27hiQw+*+server.ccl.net> X-Original-From: aa Content-Type: multipart/alternative; boundary="------------060704030101060006000500" Date: Tue, 25 Aug 2009 14:53:09 +0200 MIME-Version: 1.0 Sent to CCL by: aa [aa:+:chemaxon.hu] This is a multi-part message in MIME format. --------------060704030101060006000500 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Hi NM, You can convert 2D > 3D structures in ChemAxon or generate all conformers of a 2D structure, including the lowest energy conformer. To do this with single structures you can use this public demo page (do paste your structure on the canvas), conformer generation is available via "Tools">"Conformation". You can do this in single or batch from various interfaces (API, Command line, Instant JChem, Marvin) but this would require a license. We provide freely for academic research/teaching but otherwise a commercial license would be needed. Academic package details and signup is here: http://www.chemaxon.com/acpack_conditions.html Cheers Alex neeraj misra neerajmisra---hotmail.com wrote: > Sent to CCL by: "neeraj misra" [neerajmisra],[hotmail.com] > DEAR MEMBERS, > I SHALL BE THANKFUL IF SOMEONE OF YOU COULD TELL ME THE WAY OF DRAWING/BUILDING A 3D STRUCTURE (CAGE TYPE) FOR NANOCLUSTER STUDIES AND ALSO IF I INTEND TO DO DOPING STUDIES. > HOW THE MOST STABLE GEOMETRY IS DECIDED/CHOSEN AMONGST A NUMBER OF STRUCTURES AS I AM FINDING IT VERY DIFFICULT TO RUN THE CALCULATIONS FOR ABOUT 150 STRUCTURES.IS THERE ANY WAY WHICH CAN NARROW DOWN MY SEARCH. ANY HELP/SUGGESTION IN THIS REGARD WOULD BE APPRECIATED. > > SINCERELY YOURS > NM> > > --------------060704030101060006000500 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hi NM,

You can convert 2D > 3D structures in ChemAxon or generate all conformers of a 2D structure, including the lowest energy conformer.

To do this with single structures you can use this public demo page (do paste your structure on the canvas), conformer generation is available via "Tools">"Conformation". You can do this in single or batch from various interfaces (API, Command line, Instant JChem, Marvin) but this would require a license.

We provide freely for academic research/teaching but otherwise a commercial license would be needed. Academic package details and signup is here: http://www.chemaxon.com/acpack_conditions.html

Cheers
Alex

neeraj misra neerajmisra---hotmail.com wrote: 
Sent to CCL by: "neeraj  misra" [neerajmisra],[hotmail.com]
DEAR MEMBERS,
               I SHALL BE THANKFUL IF SOMEONE OF YOU COULD TELL ME THE  WAY OF DRAWING/BUILDING A 3D STRUCTURE (CAGE TYPE) FOR NANOCLUSTER STUDIES AND ALSO IF I INTEND TO DO DOPING STUDIES.
HOW THE MOST STABLE GEOMETRY IS DECIDED/CHOSEN AMONGST A NUMBER OF STRUCTURES AS I AM FINDING IT VERY DIFFICULT TO RUN THE CALCULATIONS FOR ABOUT 150 STRUCTURES.IS THERE ANY WAY WHICH CAN NARROW DOWN MY SEARCH. ANY HELP/SUGGESTION IN THIS REGARD WOULD BE APPRECIATED.

SINCERELY YOURS
NME-mail to subscribers: CHEMISTRY^ccl.net or use:
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E-mail to administrators: CHEMISTRY-REQUEST^ccl.net or use
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--------------060704030101060006000500-- From owner-chemistry@ccl.net Tue Aug 25 17:37:00 2009 From: "mohamed aish mhmdaish|-|yahoo.com" To: CCL Subject: CCL: NBO and BSSE Message-Id: <-40072-090825161746-23392-CYMHQOJp8NpWdETGKn1ipg ~ server.ccl.net> X-Original-From: mohamed aish Content-Type: multipart/alternative; boundary="0-1408366364-1251227854=:8488" Date: Tue, 25 Aug 2009 12:17:34 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: mohamed aish [mhmdaish#%#yahoo.com] --0-1408366364-1251227854=:8488 Content-Type: text/plain; charset=us-ascii Dear All, Does somebody know how made the NBO analysis and BSSE in ADF program? I will deeply appreciate for any information and examples concerning these problems. Sincerely, --0-1408366364-1251227854=:8488 Content-Type: text/html; charset=us-ascii 
Dear All,

Does somebody know how made the NBO analysis and BSSE in ADF program?
I will deeply appreciate for any information and examples concerning these problems.

Sincerely,

--0-1408366364-1251227854=:8488-- From owner-chemistry@ccl.net Tue Aug 25 18:12:00 2009 From: "Morad El-Hendawy M80elhendawy|-|yahoo.com" To: CCL Subject: CCL:G: Message error for enzyme active site using ONIOM Message-Id: <-40073-090825100106-20096-NJx3uyiC+XslUaCjNCuAkg],[server.ccl.net> X-Original-From: "Morad El-Hendawy" Date: Tue, 25 Aug 2009 10:01:03 -0400 Sent to CCL by: "Morad El-Hendawy" [M80elhendawy###yahoo.com] Dear Members, Currently, I am working on interaction of active site of an enzyme with ligand. I just try to do single point calculation using QM/MM technique via Gaussian 9. The used route section is: # oniom(b3lyp/6-31g(d,p):amber=qeq) geom=connectivity I will be appreciated of someone could tell me why the job killed and gave this error message: JB= 3 J= 355 IAn= 8 IBT= 2 Dist= 1.49D+00 JB= 4 J= 347 IAn= 8 IBT= 2 Dist= 1.57D+00 I= 358 IAn= 1 Valence= 2. JB= 1 J= 360 IAn= 12 IBT= 1 Dist= 1.66D+00 JB= 2 J= 345 IAn= 8 IBT= 1 Dist= 1.00D+00 Missing atomic parameters for atom 1 IAtTyp= 20000000 Missing atomic parameters. Error termination via Lnk1e in /ichec/packages/gaussian/09a02/l101.exe at Fri Aug 7 09:32:13 2009. Job cpu time: 0 days 0 hours 0 minutes 1.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 My regards, Morad El-Hendawy Ireland From owner-chemistry@ccl.net Tue Aug 25 18:47:00 2009 From: "Morad El-Hendawy M80elhendawy!=!yahoo.com" To: CCL Subject: CCL:G: error message + ONIOM + enzyme Message-Id: <-40074-090825144552-15108-Je68ZFlBuSTYPl7uu8GMdQ/./server.ccl.net> X-Original-From: "Morad El-Hendawy" Date: Tue, 25 Aug 2009 14:45:49 -0400 Sent to CCL by: "Morad El-Hendawy" [M80elhendawy . yahoo.com] Dear CCLers, Currently, I am working on interaction of active site of an enzyme with ligand. I just try to do single point calculation using QM/MM technique via Gaussian 9. The used route section is: # oniom(b3lyp/6-31g(d,p):amber=qeq) geom=connectivity I will be appreciated of someone could tell me why the job killed giving this message error : JB= 3 J= 355 IAn= 8 IBT= 2 Dist= 1.49D+00 JB= 4 J= 347 IAn= 8 IBT= 2 Dist= 1.57D+00 I= 358 IAn= 1 Valence= 2. JB= 1 J= 360 IAn= 12 IBT= 1 Dist= 1.66D+00 JB= 2 J= 345 IAn= 8 IBT= 1 Dist= 1.00D+00 Missing atomic parameters for atom 1 IAtTyp= 20000000 Missing atomic parameters. Error termination via Lnk1e in /ichec/packages/gaussian/09a02/l101.exe at Fri Aug 7 09:32:13 2009. Job cpu time: 0 days 0 hours 0 minutes 1.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 My regards, Morad El-Hendawy Ireland From owner-chemistry@ccl.net Tue Aug 25 20:39:01 2009 From: "Jim Kress ccl_nospam=kressworks.com" To: CCL Subject: CCL: Gromacs Error Message-Id: <-40075-090825174017-31699-XUQEXHVlfzNF6nv+aLCCkQ*o*server.ccl.net> X-Original-From: "Jim Kress" Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 25 Aug 2009 16:37:04 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam*_*kressworks.com] Did you ever think to post your question on the GROMACS users list? It would much more likely you'll get an answer there. Jim > -----Original Message----- > From: owner-chemistry+ccl_nospam=3D=3Dkressworks.com^^^ccl.net = [mailto:owner- > chemistry+ccl_nospam=3D=3Dkressworks.com^^^ccl.net] On Behalf Of = "C=EDntia C. Vequi- > Suplicy" cintiadevequi:-:gmail.com > Sent: Tuesday, August 25, 2009 9:52 AM > To: Kress, Jim > Subject: CCL: Gromacs Error >=20 > Sent to CCL by: = "=3D?ISO-8859-1?Q?=3D22C=3DEDntia_C=3D2E_Vequi-Suplicy=3D22?=3D" > [cintiadevequi*gmail.com] > Dear Huub, >=20 > I checked where cpp is installed and it is in /usr/bin/cpp and I keep getting the same > error. > So is there something wrong with my topology file? Do you think so? >=20 > Thank you very much for your help. >=20 > C=EDntia C. Vequi-Suplicy > Biophysics Group > Physics Institute > S=E3o Paulo University >=20 > Van Dam, Huub (STFC,DL,CSE) huub.van-dam[a]stfc.ac.uk wrote: >=20 > Sent to CCL by: "Van Dam, Huub (STFC,DL,CSE)" [huub.van- > dam()stfc.ac.uk] > Dear Cintia, >=20 > As you can see your file 'dppc128.top' contains various include statements. > I suspect that grompp uses cpp to include the files your .top file is referring to. > Clearly in your case there is a problem with that. Either you don't = have cpp at all or > it is installed in an unusual place. To answer this question type: >=20 > which cpp >=20 > If cpp is installed (and in your path) the system will tell where it is. If it turns > out that your cpp is not /usr/bin/cpp but something else then you = might be able to > tell grompp about this in the .mdp file (see gromacs- > 4.0.5/share/tutor/water/grompp.mdp for example). If you don't have cpp = at all (how > did GROMACS get compiled on your system?) then it seems you would have = to > use the -pp option on grompp. I am not sure exactly what this entails = but it seems > that you might have to provide grompp in that case with an .mdp file = that have all > includes resolved already. If that is so you either need to find an alternative pre- > processor to resolve the include statements for you or you would have = to include > the files by hand. I hope this helps. >=20 > Best wishes, >=20 > Huub >=20 > = =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D > Huub van Dam (huub.van-dam-*-stfc.ac.uk, +44-1925-603933) > = =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D >=20 >=20 > -----Original Message----- >=20 >=20 > From: owner-chemistry+huub.van-dam=3D=3Dstfc.ac.uk-*-ccl.net > [mailto:owner-chemistry+huub.van-dam=3D=3Dstfc.ac.uk-*-ccl.net] On = Behalf Of "C=EDntia > C. Vequi-Suplicy" cintiadevequi=3D=3D=3Dgmail.com >=20 >=20 > Sent: 19 August 2009 16:18 > To: Van Dam, Huub (STFC,DL,CSE) > Subject: CCL: Gromacs Error >=20 >=20 > Sent to CCL by: "=3D?ISO-8859-1?Q?=3D22C=3DEDntia_C=3D2E_Vequi- > Suplicy=3D22?=3D" [cintiadevequi=3D=3D=3Dgmail.com] > Hello, >=20 > I am trying to simulate a lipid membrane with Gromacs. I am trying to > generate the *.tpr file o run the simulation, but every time I use the > command grompp I got the following error: >=20 > checking input for internal consistency... > ...ling /usr/bin/cpp > : No such file or directory > cpp exit code: 32512 > dppc128.top > gromppzJXISa'cpp > ' command is defined in the .mdp file > ************************************************************* > * Important: if you do not have a c-preprocessor installed, * > * you MUST run grompp with the "-pp" command line option * > * in place of the "-p" option. * > ************************************************************* > processing topology... > processing coordinates... >=20 > ------------------------------------------------------- > Program grompp, VERSION 3.3.3 > Source code file: ../../../../src/kernel/grompp.c, line: 469 >=20 > Fatal error: > number of coordinates in coordinate file (dppc128.gro, 17365) > does not match topology (dppc128.top, 0) > ------------------------------------------------------- >=20 > "One Cross Each" (Monty Python) >=20 > I don=B4t know if I have problems with the cpp or my input file = for > topology. In the topology file I have the following lines: >=20 > ; > ; File 'dppc128.top' was generated > ; By user: onbekend (0) > ; On host: onbekend > ; At date: Tue Aug 18 10:02:52 2009 > ; > ; This is your topology file > ; Pure DPPC bilayer with 128 lipids and 3655 water molecules > ; > ; The force field files to be include > #include "ffoplsaa.itp" > ; Include DPPC topology > #include "dppc.itp" > #include "lipid.itp" > #include "spc.itp" >=20 > [ molecules ] > ; Compound #mol > DPP 128 > SOL 3655 >=20 > If anyone can help It will be very nice, >=20 > Thank you very much so far, > C=EDntia C. Vequi-Suplicy > Biophysics Group > Physics Institute > S=E3o Paulo Universityhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messageJob: > http://www.ccl.net/jobs-- > Scanned by iCritical. >=20 >=20 >=20 > -=3Dhis is automatically added to each message by the mailing script =3D-E- > mail to subscribers: CHEMISTRY^_^ccl.net or use:>=20 > E-mail to administrators: CHEMISTRY-REQUEST^_^ccl.net or use > http://www.ccl.net/cgi- > bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtml >=20>=20>=20 > Search Messages: > http://www.ccl.net/chemistry/searchccl/index.shtmlhttp://www.ccl.net/spam= mer s.txt >=20>=20 >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- 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. 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