From owner-chemistry@ccl.net Tue Feb 16 07:03:00 2010 From: "Basma Ghazal basmaghazal|a|ymail.com" To: CCL Subject: CCL: A charge on my enzyme Message-Id: <-41258-100216051849-24661-vIWXtALq11HKvK9kGOehSg%%server.ccl.net> X-Original-From: Basma Ghazal Content-Type: multipart/alternative; boundary="0-1789148797-1266315502=:56533" Date: Tue, 16 Feb 2010 02:18:22 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Basma Ghazal [basmaghazal]^[ymail.com] --0-1789148797-1266315502=:56533 Content-Type: text/plain; charset=us-ascii Dear CCL'ers, After preparation of the enzyme there is a charge on it. First: What is the real cause of this charge? I think it is a broken residue or mutation, but I do not know how to fix this problem. Second: How to deal with this charge it must be have bad effect on my results of docking? I will be pleased any explanation. Regards, --0-1789148797-1266315502=:56533 Content-Type: text/html; charset=us-ascii

Dear CCL'ers,

After preparation of the enzyme there is a charge on it.

First: What is the real cause of this charge? I think it is a broken residue or mutation, but I do not know how to fix this problem.

Second: How to deal with this charge it must be have bad effect on my results of docking?

I will be pleased any explanation.

Regards,

--0-1789148797-1266315502=:56533-- From owner-chemistry@ccl.net Tue Feb 16 07:58:00 2010 From: "Morad El-Hendawy m80elhendawy!=!yahoo.com" To: CCL Subject: CCL: A charge on my enzyme Message-Id: <-41259-100216075646-874-9T+6zVdGjObpWNsfrNtXYg ~~ server.ccl.net> X-Original-From: Morad El-Hendawy Content-Type: multipart/alternative; boundary="0-889548143-1266324993=:43417" Date: Tue, 16 Feb 2010 04:56:33 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Morad El-Hendawy [m80elhendawy#,#yahoo.com] --0-889548143-1266324993=:43417 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable =0AHey Basam, I think you have to assign ionization=0Astates and position hydrogens in yo= ur enzyme structure=A0 (typically from a crystal structure) before you star= t your work.=0AHydrogen atoms are required for all-atom molecular mechanics= , dynamics or=0Aelectrostatic calculations. Unfortunately, most macromolecu= lar crystal=0Astructures contain little or no hydrogen coordinate data due = to limited=0Aresolution yet the hydrogen bond network and ionization state = of titratable=0Agroups can have a dramatic effect on simulations results.= =0AThe addition of hydrogen atoms to a macromolecule is a non-trivial task;= =0Agenerally, one must determine=0A=0Athe rotamers of -SH -OH -CH3 and -NH3= groups in CYS, SER, TYR, THR, MET and LYS;=0A=0Athe ionization states of a= cids and bases in ARG, ASP, GLU, LYS, HIS;=0A=0Athe tautomers of imidazoles= (HIS) and carboxylic acids (ASP,GLU);=0A=0Athe protonation state of metal = ligand atoms CYS, HIS, ASP, GLU, etc.;=0A=0Athe ionization state of metals.= =0AAdditionally, the element identities in HIS, terminal amides (ASN,GLN)= =0Aare often uncertain.Therefore, protonation states from a discrete=0Acoll= ection of states should be preformed by optimizing the titration free energ= y of all titratable=0Agroups in the context of an all-atom model of a macro= molecular structure=0A(including ligands and solvent). I think that MOE pro= gram can do this task proffessionally.=20 Cheers, Morad --- On Tue, 2/16/10, Basma Ghazal basmaghazal|a|ymail.com wrote: > From: Basma Ghazal basmaghazal|a|ymail.com Subject: CCL: A charge on my enzyme To: "El-Hendawy, Morad Metwally " Date: Tuesday, February 16, 2010, 12:18 PM Dear CCL'ers,=0AAfter preparation of the enzyme there is a charge on it.=0A= First: What is the real cause of this charge? I think it is a broken residu= e or mutation, but I do not know how to fix this problem.=0ASecond: How to = deal with this charge it must be have bad effect on my results of docking?= =0AI will be pleased any explanation.=0ARegards,=0A=A0 =0A=0A =0A=0A=0A --0-889548143-1266324993=:43417 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

=0AHey Basam,

I think you have t= o assign ionization=0Astates and position hydrogens in your enzyme structur= e (typically from a crystal structure) before you start your work.=0A= Hydrogen atoms are required for all-atom molecular mechanics, dynamics or= =0Aelectrostatic calculations. Unfortunately, most macromolecular crystal= =0Astructures contain little or no hydrogen coordinate data due to limited= =0Aresolution yet the hydrogen bond network and ionization state of titrata= ble=0Agroups can have a dramatic effect on simulations results.=0AThe addit= ion of hydrogen atoms to a macromolecule is a non-trivial task;=0Agenerally= , one must determine=0A

=0Athe rotamers of -SH -OH -CH3 and -NH3= groups in CYS, SER, TYR, THR, MET and LYS;=0A
=0Athe ionization st= ates of acids and bases in ARG, ASP, GLU, LYS, HIS;=0A
=0Athe tauto= mers of imidazoles (HIS) and carboxylic acids (ASP,GLU);=0A
=0Athe = protonation state of metal ligand atoms CYS, HIS, ASP, GLU, etc.;=0A

=0Athe ionization state of metals.=0A

Additionally, the element i= dentities in HIS, terminal amides (ASN,GLN)=0Aare often uncertain.

Therefore, protonation states from a discrete=0Acollection of states shoul= d be preformed by optimizing the titration free energy of all titratable=0A= groups in the context of an all-atom model of a macromolecular structure=0A= (including ligands and solvent). I think that MOE program can do this task = proffessionally.
Cheers,
Morad
--- On Tue, 2/16/10, Basma Ghaz= al basmaghazal|a|ymail.com <owner-chemistry_-_ccl.net> wrote= :

From: Basma Ghazal basmaghazal|a|ymail.co= m <owner-chemistry_-_ccl.net>
Subject: CCL: A charge on my enzymeTo: "El-Hendawy, Morad Metwally " <m80elhendawy_-_yahoo.com>Date: Tuesday, February 16, 2010, 12:18 PM

Dear CCL'ers,
=0A
After preparation of the enzyme there is a charge = on it.
=0A
<= font size=3D"3">First: What is the real cause of this charge? I think it is= a broken residue or mutation, but I do not know how to fix this problem.
=0A
Second: How to deal with this charge it must be have bad effect on = my results of docking?
=0A
I will be pleased any explanation.=0A
Regards,
=0A

=0A=0A

=0A=0A --0-889548143-1266324993=:43417-- From owner-chemistry@ccl.net Tue Feb 16 09:07:00 2010 From: "Anthony F kwyjib09*gmail.com" To: CCL Subject: CCL:G: NBO Analysis Message-Id: <-41260-100216014826-21938-iuDx584H1PjfQPE3ZDf2wA,server.ccl.net> X-Original-From: "Anthony F" Date: Tue, 16 Feb 2010 01:48:22 -0500 Sent to CCL by: "Anthony F" [kwyjib09++gmail.com] Hi, I am trying to visualize natural bond orbitals from a Gaussian 03 calculation. Here is a sample input file: ===================== Chk = JOB #p HF/LANL2DZ NOSYMM POP=(FULL,NBOREAD,SAVENBO) GFOLDPRINT ATOM COORDINATES HERE $nbo plot $end ======================= The .log file has NBO analysis (I believe my inputs to "POP" are correct). Also, I obtained an .37 file. I've been reading past messages, and I've followed the direction for Molekel 4.3 (the only thing different is that I included the savenbo option and full). LINK : http://www.ccl.net/chemistry/resources/messages/2007/04/05.011-dir/index.html However, I have Molekel 5.4, and I don't see an option to load the .37 file. When I choose "surfaces" -> "electron density," I obtain what appear to be molecular orbitals. Can anyone tell me where I can obtain molekel 4.3 or another viable molecular visualizer? Please correct me if I am doing something wrong. Thanks. From owner-chemistry@ccl.net Tue Feb 16 11:28:00 2010 From: "Yves Wang yves.wang]^[duke.edu" To: CCL Subject: CCL:G: NBO Analysis Message-Id: <-41261-100216112711-17143-oZBUyPv8/vM20EafaGSO5A ~ server.ccl.net> X-Original-From: Yves Wang Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 16 Feb 2010 11:26:58 -0500 MIME-Version: 1.0 Sent to CCL by: Yves Wang [yves.wang^-^duke.edu] Anthony F kwyjib09*gmail.com wrote: > Sent to CCL by: "Anthony F" [kwyjib09++gmail.com] > Hi, > > I am trying to visualize natural bond orbitals from a Gaussian 03 calculation. > Here is a sample input file: > > ===================== > Chk = JOB > #p HF/LANL2DZ NOSYMM POP=(FULL,NBOREAD,SAVENBO) GFOLDPRINT > > ATOM COORDINATES HERE > > $nbo plot $end > > ======================= > > > The .log file has NBO analysis (I believe my inputs to "POP" are correct). Also, I obtained an .37 file. > > I've been reading past messages, and I've followed the direction for Molekel 4.3 (the only thing different is that I included the savenbo option and full). LINK : http://www.ccl.net/chemistry/resources/messages/2007/04/05.011-dir/index.html > > However, I have Molekel 5.4, and I don't see an option to load the .37 file. When I choose "surfaces" -> "electron density," I obtain what appear to be molecular orbitals. > > Can anyone tell me where I can obtain molekel 4.3 or another viable molecular visualizer? Please correct me if I am doing something wrong. > > Thanks.> > > Hi Anthony, Your keyword for NBO should be "SaveNBOs", not "SaveNBO". Once you've got the checkpoint file. Turn it into fchk file and then use cubegen to generate cube files. The cube files can be beautifully visualized by VMD. Good luck, -- Yi(Yves) Wang Department of Biochemistry Structural Biology & Biophysics Program Duke University BS: University of Science and Technology of China School of Life Sciences, National Laboratory for Physical Sciences at Microscale Tel: +1-919-236-3307 (Cell) +1-919-684-0235 (Lab 1) +1-919-660-1634 (Lab 2) Office: A20 LSRC / 5301 FFSC E-Mail: yves.wang---duke.edu Mail: Box 90317, Chemistry Department From owner-chemistry@ccl.net Tue Feb 16 12:03:01 2010 From: "Zork Zou zorkzou*o*gmail.com" To: CCL Subject: CCL:G: NBO Analysis Message-Id: <-41262-100216113910-22518-lAYADWMKX57yRq13EUle9A(!)server.ccl.net> X-Original-From: Zork Zou Content-Type: multipart/alternative; boundary=001517588504a76684047fba5e2f Date: Tue, 16 Feb 2010 10:38:55 -0600 MIME-Version: 1.0 Sent to CCL by: Zork Zou [zorkzou/./gmail.com] --001517588504a76684047fba5e2f Content-Type: text/plain; charset=ISO-8859-1 Hi Anthony, There are some methods / softwares to plot NBO. 1. NBOview 2. ChemCraft 3. use the keyword pop=(nbo,SAVENBOS) in Gaussian 03/09, then the MO data in checkpoint file will be replaced by NBO. Open the checkpoint file with GaussView, and plot NBO. 4. use my NBO2Molden program. It can save NBO graphic files in Molden format. Then you can plot NBO using Molden or GabEdit. https://webspace.utexas.edu/wz838/n2m.zip Wenli On Tue, Feb 16, 2010 at 12:48 AM, Anthony F kwyjib09*gmail.com < owner-chemistry+*+ccl.net> wrote: > > Sent to CCL by: "Anthony F" [kwyjib09++gmail.com] > Hi, > > I am trying to visualize natural bond orbitals from a Gaussian 03 > calculation. > Here is a sample input file: > > ===================== > Chk = JOB > #p HF/LANL2DZ NOSYMM POP=(FULL,NBOREAD,SAVENBO) GFOLDPRINT > > ATOM COORDINATES HERE > > $nbo plot $end > > ======================= > > > The .log file has NBO analysis (I believe my inputs to "POP" are correct). > Also, I obtained an .37 file. > > I've been reading past messages, and I've followed the direction for > Molekel 4.3 (the only thing different is that I included the savenbo option > and full). LINK : > http://www.ccl.net/chemistry/resources/messages/2007/04/05.011-dir/index.html > > However, I have Molekel 5.4, and I don't see an option to load the .37 > file. When I choose "surfaces" -> "electron density," I obtain what appear > to be molecular orbitals. > > Can anyone tell me where I can obtain molekel 4.3 or another viable > molecular visualizer? Please correct me if I am doing something wrong. > > Thanks.> > > --001517588504a76684047fba5e2f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi Anthony,

There are some methods / softwares to plot NBO.

1= . NBOview

2. ChemCraft

3. use the keyword pop=3D(nbo,SAVENBOS= ) in Gaussian 03/09, then the MO data in checkpoint file will be replaced b= y NBO. Open the checkpoint file with GaussView, and plot NBO.

4. use my NBO2Molden program. It can save NBO graphic files in Molden f= ormat. Then you can plot NBO using Molden or GabEdit.

https://webspace.utexas.edu/wz838/n2m.zip

Wenli

On Tue, Feb 16, 2010 at= 12:48 AM, Anthony F kwyjib09*gmail.com <owner-chemis= try+*+ccl.net> wrote:

Sent to CCL by: "Anthony =A0F" [kwyjib09++gmail.com]
Hi,

I am trying to visualize natural bond orbitals from a Gaussian 03 calculati= on.
Here is a sample input file:

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Chk =3D JOB
#p HF/LANL2DZ NOSYMM POP=3D(FULL,NBOREAD,SAVENBO) GFOLDPRINT

ATOM COORDINATES HERE

$nbo plot $end

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

The .log file has NBO analysis (I believe my inputs to "POP" are = correct). Also, I obtained an .37 file.

I've been reading past messages, and I've followed the direction fo= r Molekel 4.3 (the only thing different is that I included the savenbo opti= on and full). LINK : http://www.ccl.net/ch= emistry/resources/messages/2007/04/05.011-dir/index.html

However, I have Molekel 5.4, and I don't see an option to load the .37 = file. When I choose "surfaces" -> "electron density,"= ; I obtain what appear to be molecular orbitals.

Can anyone tell me where I can obtain molekel 4.3 or another viable molecul= ar visualizer? Please correct me if I am doing something wrong.

Thanks.

-=3D This is automatically added to each message by the mailing script =3D-=
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--001517588504a76684047fba5e2f-- From owner-chemistry@ccl.net Tue Feb 16 12:37:00 2010 From: "dipankar roy theodip++gmail.com" To: CCL Subject: CCL:G: NBO Analysis Message-Id: <-41263-100216113253-19455-Ez4hQe9nGfmDy4sqyS8QRA|,|server.ccl.net> X-Original-From: dipankar roy Content-Type: multipart/alternative; boundary=001636c5c26141ca06047fb95a7a Date: Tue, 16 Feb 2010 10:26:06 -0500 MIME-Version: 1.0 Sent to CCL by: dipankar roy [theodip{}gmail.com] --001636c5c26141ca06047fb95a7a Content-Type: text/plain; charset=ISO-8859-1 hi, You can use nboview to visualize output from a nbo-calculation. It is a paid code though. You need to add file=NAME_OF_YOUR_CHOICE at the end after $nbo plot to create file for visualization. Hope this works, reg, Dipankar On Tue, Feb 16, 2010 at 1:48 AM, Anthony F kwyjib09*gmail.com < owner-chemistry-.-ccl.net> wrote: > > Sent to CCL by: "Anthony F" [kwyjib09++gmail.com] > Hi, > > I am trying to visualize natural bond orbitals from a Gaussian 03 > calculation. > Here is a sample input file: > > ===================== > Chk = JOB > #p HF/LANL2DZ NOSYMM POP=(FULL,NBOREAD,SAVENBO) GFOLDPRINT > > ATOM COORDINATES HERE > > $nbo plot $end > > ======================= > > > The .log file has NBO analysis (I believe my inputs to "POP" are correct). > Also, I obtained an .37 file. > > I've been reading past messages, and I've followed the direction for > Molekel 4.3 (the only thing different is that I included the savenbo option > and full). LINK : > http://www.ccl.net/chemistry/resources/messages/2007/04/05.011-dir/index.html > > However, I have Molekel 5.4, and I don't see an option to load the .37 > file. When I choose "surfaces" -> "electron density," I obtain what appear > to be molecular orbitals. > > Can anyone tell me where I can obtain molekel 4.3 or another viable > molecular visualizer? Please correct me if I am doing something wrong. > > Thanks.> > > --001636c5c26141ca06047fb95a7a Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable hi,

You can use nboview to visualize output from a nbo-c= alculation. It is a paid code though.

You need to = add file=3DNAME_OF_YOUR_CHOICE =A0at the end after $nbo plot =A0to create f= ile for visualization.

Hope this works,

reg,

Dipankar=A0

On Tue, Feb 16, 2010 at 1:4= 8 AM, Anthony F kwyjib09*gmail.com <owner-chemistry-.-c= cl.net> wrote:

Sent to CCL by: "Anthony =A0F" [kwyjib09++gmail.com]
Hi,

I am trying to visualize natural bond orbitals from a Gaussian 03 calculati= on.
Here is a sample input file:

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Chk =3D JOB
#p HF/LANL2DZ NOSYMM POP=3D(FULL,NBOREAD,SAVENBO) GFOLDPRINT

ATOM COORDINATES HERE

$nbo plot $end

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

The .log file has NBO analysis (I believe my inputs to "POP" are = correct). Also, I obtained an .37 file.

I've been reading past messages, and I've followed the direction fo= r Molekel 4.3 (the only thing different is that I included the savenbo opti= on and full). LINK : http://www.ccl.net/ch= emistry/resources/messages/2007/04/05.011-dir/index.html

However, I have Molekel 5.4, and I don't see an option to load the .37 = file. When I choose "surfaces" -> "electron density,"= ; I obtain what appear to be molecular orbitals.

Can anyone tell me where I can obtain molekel 4.3 or another viable molecul= ar visualizer? Please correct me if I am doing something wrong.

Thanks.

-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY-.-ccl.n= et or use:
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--001636c5c26141ca06047fb95a7a-- From owner-chemistry@ccl.net Tue Feb 16 14:04:01 2010 From: "Kalju Kahn kalju||chem.ucsb.edu" To: CCL Subject: CCL:G: NBO Analysis Message-Id: <-41264-100216130117-6379-uwh+cj+KAH/Ye19N5KoMQw^^^server.ccl.net> X-Original-From: "Kalju Kahn" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Tue, 16 Feb 2010 10:01:05 -0800 MIME-Version: 1.0 Sent to CCL by: "Kalju Kahn" [kalju*chem.ucsb.edu] Anthony, If you are looking for natural localized MOs (these correspond closely with "chemical intuition" you can run a two-step job. In step one, you punch the orbital into the checkpoint file: %Chk=job.chk #P HF/3-21G GFINPUT IOP(6/7=3) Pop=(NBORead,SaveNLMOs) In step two, you read these in and save in the Gaussian log file. %Chk=job.chk #P HF/3-21G Geom=Check IOP(6/7=3) GFINPUT Guess=(Read,Only) I use MOLDEN to visualize and save the pretty pictures. Under Linux, you can write out OpenGL objects and use the moldenogl helper to change visuals, then save the image. Or you can save it out as VRML. Please see links below for more details and examples: http://www.chem.ucsb.edu/~kalju/chem226/public/task2B.html http://www.chem.ucsb.edu/~kalju/chem109C/Organic_MOs.html Best regards, Kalju > > Sent to CCL by: "Anthony F" [kwyjib09++gmail.com] > Hi, > > I am trying to visualize natural bond orbitals from a Gaussian 03 > calculation. > Here is a sample input file: > > ===================== > Chk = JOB > #p HF/LANL2DZ NOSYMM POP=(FULL,NBOREAD,SAVENBO) GFOLDPRINT > > ATOM COORDINATES HERE > > $nbo plot $end > > ======================= > > > The .log file has NBO analysis (I believe my inputs to "POP" are correct). > Also, I obtained an .37 file. > > I've been reading past messages, and I've followed the direction for > Molekel 4.3 (the only thing different is that I included the savenbo > option and full). LINK : > http://www.ccl.net/chemistry/resources/messages/2007/04/05.011-dir/index.html > > However, I have Molekel 5.4, and I don't see an option to load the .37 > file. When I choose "surfaces" -> "electron density," I obtain what appear > to be molecular orbitals. > > Can anyone tell me where I can obtain molekel 4.3 or another viable > molecular visualizer? Please correct me if I am doing something wrong. > > Thanks.> > > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Dr. Kalju Kahn Department of Chemistry and Biochemistry UC Santa Barbara, CA 93106 From owner-chemistry@ccl.net Tue Feb 16 14:45:00 2010 From: "Inbal Tuvi-Arad inbaltu=-=openu.ac.il" To: CCL Subject: CCL:G: gaussian 09: difficulties with IRC Message-Id: <-41265-100215154303-1066-wtWlVHk+9omoiCTBm+CnrA|-|server.ccl.net> X-Original-From: "Inbal Tuvi-Arad" Content-class: urn:content-classes:message Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="us-ascii" Date: Mon, 15 Feb 2010 22:09:22 +0200 MIME-Version: 1.0 Sent to CCL by: "Inbal Tuvi-Arad" [inbaltu,,openu.ac.il] Dear Pierre, Perhaps reducing the step size to 7, 5, and even less will help. Best wishes, Inbal -----Original Message----- > From: owner-chemistry+inbaltu=3D=3Dopenu.ac.il*_*ccl.net [mailto:owner-chemistry+inbaltu=3D=3Dopenu.ac.il*_*ccl.net] On Behalf Of Pierre Archirel pierre.archirel||u-psud.fr Sent: Monday, February 15, 2010 5:22 PM To: Inbal Tuvi-Arad Subject: CCL:G: gaussian 09: difficulties with IRC Sent to CCL by: "Pierre Archirel" [pierre.archirel^u-psud.fr] Dear colleagues, I have localised a TS for a probably floppy molecule (a seven membered ring), I now wish to follow down the reaction path to the potential wells. The question is that gaussian 09 simply cannot depart, probably because the barrier top is too flat. How can I fix this issue? Thanks in advance. These is my data line: = irc=3D(forward,calcfc,hpc,maxpoints=3D200,maxcycle=3D50,stepsize=3D10,tig= ht) I have varied two options: stepsize=3D10, 20 and 50 and ordinary, tight and vtight accuracy, and combinations of them. This is a typical output: IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy =3D 0.0000000087 Magnitude of corrector gradient =3D 0.0000440598 Magnitude of analytic gradient =3D 0.0000465467 Magnitude of difference =3D 0.0000332442 Angle between gradients (degrees)=3D 42.9405 Pt 1 Step number 20 out of a maximum of 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE =3D 0.00327 NET REACTION COORDINATE UP TO THIS POINT =3D 0.00327 # OF POINTS ALONG THE PATH =3D 1 # OF STEPS =3D 20 PES minimum detected on this side of the pathway. Magnitude of the gradient =3D 0.0000441 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -204.117456 =20 ------------------------------------------------------------------------ -- Summary of reaction path following =20 ------------------------------------------------------------------------ -- Energy Rx Coord 1 0.00000 0.00000 2 0.00000 0.00327 =20 ------------------------------------------------------------------------ -- Total number of points: 1 Total number of gradient calculations: 21 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pierre Archirel pierre.archirel||u-psud.fr -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt