Hi , Justin.<br><br>well.. I keep three water molecules from original PDB , my actual model was obtained by homology. <br><br>my file *top shows this.<br><br>[ molecules ]<br>; Compound #mols<br>Protein 1 ----------> Also, Zn+2 is here<br>
SOL 3 --------> from template<br>LIG 1<br>SOL 91231------->added with genbox<br><br>Now, in my *pdb file obtained with genbox there are no blocks, <br><br>...............<br>
...........................<br>ATOM 1721 O1 SER 185 78.315 86.779 66.412 1.00 0.00<br>ATOM 1722 O2 SER 185 78.467 89.180 66.704 1.00 0.00<br>ATOM 1723 Zn ZN 186 70.487 59.483 68.899 1.00 0.00<br>
ATOM 1724 OW HOH 187 69.331 58.199 67.904 1.00 0.00<br>ATOM 1725 HW1 HOH 187 70.147 58.199 68.481 1.00 0.00<br>ATOM 1726 HW2 HOH 187 68.515 58.199 68.481 1.00 0.00<br>ATOM 1727 OW HOH 188 70.810 60.669 67.316 1.00 0.00<br>
ATOM 1728 HW1 HOH 188 71.626 60.669 67.893 1.00 0.00<br>ATOM 1729 HW2 HOH 188 70.810 61.485 66.739 1.00 0.00<br>ATOM 1730 OW HOH 189 68.765 60.471 69.225 1.00 0.00<br>ATOM 1731 HW1 HOH 189 69.581 60.471 69.802 1.00 0.00<br>
ATOM 1732 HW2 HOH 189 68.765 59.655 68.648 1.00 0.00<br>ATOM 1733 CAB LIG 190 71.884 63.353 62.792 1.00 0.00<br>ATOM 1734 HAB LIG 190 70.812 63.372 62.596 1.00 0.00<br>........................................<br>
......................<br>........<br>ATOM 1746 HAI LIG 190 72.792 64.517 66.353 1.00 0.00<br>ATOM 1747 OW SOL 191 5.690 12.751 11.651 1.00 0.00<br>ATOM 1748 HW1 SOL 191 4.760 12.681 11.281 1.00 0.00<br>
ATOM 1749 HW2 SOL 191 5.800 13.641 12.091 1.00 0.00<br>ATOM 1750 OW SOL 192 15.551 15.111 7.030 1.00 0.00<br>ATOM 1751 HW1 SOL 192 14.981 14.951 7.840 1.00 0.00<br>.....<br>..............<br>
<br>What could be the problem??<br><br>thanks in advance.<br>MIguel.<br><br><br><br><div class="gmail_quote">2010/1/26 <span dir="ltr"><<a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>></span><br>
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Today's Topics:<br>
<br>
1. Re: the solvent group SOL is not continuous (Justin A. Lemkul)<br>
2. Potential Energy (Yanmei Song)<br>
3. RE?: gmx-users Digest, Vol 69, Issue 132 (ABEL Stephane 175950)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Tue, 26 Jan 2010 16:30:07 -0500<br>
From: "Justin A. Lemkul" <<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>><br>
Subject: Re: [gmx-users] the solvent group SOL is not continuous<br>
To: Discussion list for GROMACS users <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br>
Message-ID: <<a href="mailto:4B5F5EDF.4080108@vt.edu">4B5F5EDF.4080108@vt.edu</a>><br>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>
<br>
<br>
<br>
Miguel Quiliano Meza wrote:<br>
> *Hi everyone.<br>
><br>
> I have a problem when I try to run GENION, GROMACS says:<br>
> *<br>
> WARNING: turning of free energy, will use lambda=0<br>
> Reading file 1x8a_solvatada.tpr, VERSION 3.3.3 (single precision)<br>
> Using a coulomb cut-off of 0.9 nm<br>
> Will try to add 0 Na ions and 15 NA+ ions.<br>
> Select a continuous group of solvent molecules<br>
> Opening library file /usr/share/gromacs/top/<br>
> aminoacids.dat<br>
> Group 0 ( System) has 275439 elements<br>
> Group 1 ( Protein) has 1722 elements<br>
> Group 2 ( Protein-H) has 1371 elements<br>
> Group 3 ( C-alpha) has 185 elements<br>
> Group 4 ( Backbone) has 555 elements<br>
> Group 5 ( MainChain) has 741 elements<br>
> Group 6 (MainChain+Cb) has 909 elements<br>
> Group 7 ( MainChain+H) has 921 elements<br>
> Group 8 ( SideChain) has 801 elements<br>
> Group 9 ( SideChain-H) has 630 elements<br>
> Group 10 ( Prot-Masses) has 1722 elements<br>
> Group 11 ( Non-Protein) has 273717 elements<br>
> Group 12 ( ZN) has 1 elements<br>
> Group 13 ( SOL) has 273702 elements<br>
> Group 14 ( LIG) has 14 elements<br>
> Group 15 ( Other) has 273717 elements<br>
> Select a group: 13<br>
> Selected 13: 'SOL'<br>
><br>
> -------------------------------------------------------<br>
> Program genion, VERSION 3.3.3<br>
> Source code file: ../../../../src/tools/gmx_genion.c, line: 429<br>
><br>
> Fatal error:<br>
> The solvent group SOL is not continuous: index[9]=1732, index[10]=1747<br>
> -------------------------------------------------------<br>
><br>
> "Bad As This Shit Is, This Shit Ain't As Bad As You Think It Is."<br>
> (Jackie Brown)<br>
><br>
> *I do not know the reason,the number of residues in top file and pdb<br>
> file are the same. The only warning that I saw was when I ran grompp:<br>
> *<br>
> WARNING 1 [file 1x8a.top, line unknown]:<br>
> The largest charge group contains 11 atoms.<br>
> Since atoms only see each other when the centers of geometry of the charge<br>
> groups they belong to are within the cut-off distance, too large charge<br>
> groups can lead to serious cut-off artifacts.<br>
> For efficiency and accuracy, charge group should consist of a few atoms.<br>
> For all-atom force fields use: CH3, CH2, CH, NH2 NH, OH, CO2, CO, etc.<br>
><br>
> *Coincidentally they are some of the atomos of my ligand*<br>
> *<br>
> I have been reading the web and no-one says nothing about it. I would be<br>
> very grateful if someone can help me or give me advices.<br>
><br>
<br>
Look at your coordinate file. Do you have two separate blocks of solvent, like<br>
crystal waters and then solvent added by genbox (after your zinc and ligand,<br>
perhaps)?<br>
<br>
-Justin<br>
<br>
> Best Regards<br>
> MIguel Quiliano*<br>
><br>
<br>
--<br>
========================================<br>
<br>
Justin A. Lemkul<br>
Ph.D. Candidate<br>
ICTAS Doctoral Scholar<br>
MILES-IGERT Trainee<br>
Department of Biochemistry<br>
Virginia Tech<br>
Blacksburg, VA<br>
jalemkul[at]<a href="http://vt.edu" target="_blank">vt.edu</a> | (540) 231-9080<br>
<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br>
<br>
========================================<br>
<br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Tue, 26 Jan 2010 14:49:40 -0700<br>
From: Yanmei Song <<a href="mailto:ysong30@asu.edu">ysong30@asu.edu</a>><br>
Subject: [gmx-users] Potential Energy<br>
To: Discussion list for GROMACS users <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br>
Message-ID:<br>
<<a href="mailto:d6421a761001261349o49b01994j64acf046d9ea08e9@mail.gmail.com">d6421a761001261349o49b01994j64acf046d9ea08e9@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Users:<br>
<br>
I am in the process of setting up a new system. I have a 8.0*8.0*8.0 nm3<br>
system which include 27800 molecules. When the system approach equilibrium,<br>
I found the potential energy is +3e5 (big positive number). Is this normal?<br>
Since based on my experience, for systems in such size, the potential energy<br>
is usually a big negative number? Does this mean that my force field<br>
parameter or molecule structure have problems? Thanks in advance!<br>
<br>
--<br>
Yanmei Song<br>
Ph.D. Candidate<br>
Department of Chemical Engineering<br>
Arizona State University<br>
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Message: 3<br>
Date: Tue, 26 Jan 2010 22:54:36 +0100<br>
From: "ABEL Stephane 175950" <<a href="mailto:Stephane.ABEL@cea.fr">Stephane.ABEL@cea.fr</a>><br>
Subject: [gmx-users] RE?: gmx-users Digest, Vol 69, Issue 132<br>
To: <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br>
Message-ID:<br>
<<a href="mailto:F654B3EE96986E4B8DC6EF0919C88DA32AB43B@LODERI.intra.cea.fr">F654B3EE96986E4B8DC6EF0919C88DA32AB43B@LODERI.intra.cea.fr</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Thanks Justin<br>
<br>
Indeed, It worked !!!<br>
<br>
In french, one says: "je ne dormirai pas idiot ce soir".<br>
<br>
Stéphane<br>
<br>
<br>
<br>
>Thank you Roland for your response<br>
<br>
>I have effectively downloaded from the<br>
><a href="http://repo.or.cz/w/gromacs.git/snapshot/HEAD.tar.gz" target="_blank">http://repo.or.cz/w/gromacs.git/snapshot/HEAD.tar.gz</a>, the HEAD version<br>
>of gmx Unfortunately, the unpacked directory does not contain a<br>
>configure file, I have only an <a href="http://configure.ac" target="_blank">configure.ac</a>.<br>
<br>
>So my question is: how to obtain a fully fonctional version of 4.1<br>
>without using git<br>
<br>
>Thank you for your response<br>
><br>
> Hi,<br>
><br>
> there is currently no web-interface on the official git server. Thus<br>
> repo.or.wz is probably the best solution.<br>
> I checked that <a href="http://repo.or.cz/w/gromacs.git/snapshot/HEAD.tar.gz" target="_blank">http://repo.or.cz/w/gromacs.git/snapshot/HEAD.tar.gz</a> is<br>
> up-to-date.<br>
><br>
> Roland<br>
><br>
> On Tue, Feb 23, 2010 at 8:31 AM, intra\sa175950 <<a href="mailto:stephane.abel@cea.fr">stephane.abel@cea.fr</a>>wrote:<br>
><br>
><br>
>> Hi all,<br>
>><br>
>><br>
>><br>
>> For a future project, I would like to use gromacs for simulations with the<br>
>> CHARMM force field. I am aware that the CHARMM ff is not yet "officially"<br>
>> supported by gromacs, even if a paper about this port will be published<br>
>> soon. By reading the mailing list, I understand that a beta version of<br>
>> gmx4.1 is available for testing from the git depositary. I have tried to use<br>
>> git, but since I am behind a firewall, I cannot easily access to the<br>
>> depositary. I have tried to obtain a previous from<br>
>> <a href="http://repo.or.cz/w/gromacs.git" target="_blank">http://repo.or.cz/w/gromacs.git</a> through the master branch but I am not<br>
>> sure that the file downloaded was the latest version. Therefore, my question<br>
>> is how to obtain the latest version of pre gmx4.1 without using git ?<br>
>><br>
>><br>
>><br>
>> Thank you for your help<br>
>><br>
>><br>
>><br>
>> Stéphane<br>
>><br>
>> --<br>
>> gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
>> <a href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://lists.gromacs.org/mailman/listinfo/gmx-users</a><br>
>> Please search the archive at <a href="http://www.gromacs.org/search" target="_blank">http://www.gromacs.org/search</a> before posting!<br>
>> Please don't post (un)subscribe requests to the list. Use the<br>
>> www interface or send it to <a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>.<br>
>> Can't post? Read <a href="http://www.gromacs.org/mailing_lists/users.php" target="_blank">http://www.gromacs.org/mailing_lists/users.php</a><br>
>><br>
>><br>
><br>
><br>
><br>
><br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Tue, 26 Jan 2010 14:00:00 -0500<br>
From: "Justin A. Lemkul" <<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>><br>
Subject: Re: [gmx-users] Re: Obtain a pre-version of gromacs 4.1<br>
without git<br>
To: Discussion list for GROMACS users <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br>
Message-ID: <<a href="mailto:4B5F3BB0.1000801@vt.edu">4B5F3BB0.1000801@vt.edu</a>><br>
Content-Type: text/plain; charset=windows-1252; format=flowed<br>
<br>
<br>
<br>
Stephane Abel wrote:<br>
> Thank you Roland for your response<br>
><br>
> I have effectively downloaded from the<br>
> <a href="http://repo.or.cz/w/gromacs.git/snapshot/HEAD.tar.gz" target="_blank">http://repo.or.cz/w/gromacs.git/snapshot/HEAD.tar.gz</a>, the HEAD version<br>
> of gmx Unfortunately, the unpacked directory does not contain a<br>
> configure file, I have only an <a href="http://configure.ac" target="_blank">configure.ac</a>.<br>
><br>
> So my question is: how to obtain a fully fonctional version of 4.1<br>
> without using git<br>
><br>
<br>
In the code you downloaded, there should be a script called "bootstrap" which<br>
you can execute to generate the configure file.<br>
<br>
-Justin<br>
<br>
> Thank you for your response<br>
>><br>
>> Hi,<br>
>><br>
>> there is currently no web-interface on the official git server. Thus<br>
>> repo.or.wz is probably the best solution.<br>
>> I checked that <a href="http://repo.or.cz/w/gromacs.git/snapshot/HEAD.tar.gz" target="_blank">http://repo.or.cz/w/gromacs.git/snapshot/HEAD.tar.gz</a> is<br>
>> up-to-date.<br>
>><br>
>> Roland<br>
>><br>
>> On Tue, Feb 23, 2010 at 8:31 AM, intra\sa175950<br>
>> <<a href="mailto:stephane.abel@cea.fr">stephane.abel@cea.fr</a>>wrote:<br>
>><br>
>><br>
>>> Hi all,<br>
>>><br>
>>><br>
>>><br>
>>> For a future project, I would like to use gromacs for simulations<br>
>>> with the<br>
>>> CHARMM force field. I am aware that the CHARMM ff is not yet<br>
>>> "officially"<br>
>>> supported by gromacs, even if a paper about this port will be published<br>
>>> soon. By reading the mailing list, I understand that a beta version of<br>
>>> gmx4.1 is available for testing from the git depositary. I have tried<br>
>>> to use<br>
>>> git, but since I am behind a firewall, I cannot easily access to the<br>
>>> depositary. I have tried to obtain a previous from<br>
>>> <a href="http://repo.or.cz/w/gromacs.git" target="_blank">http://repo.or.cz/w/gromacs.git</a> through the master branch but I am not<br>
>>> sure that the file downloaded was the latest version. Therefore, my<br>
>>> question<br>
>>> is how to obtain the latest version of pre gmx4.1 without using git ?<br>
>>><br>
>>><br>
>>><br>
>>> Thank you for your help<br>
>>><br>
>>><br>
>>><br>
>>> Stéphane<br>
>>><br>
>>> --<br>
>>> gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
>>> <a href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://lists.gromacs.org/mailman/listinfo/gmx-users</a><br>
>>> Please search the archive at <a href="http://www.gromacs.org/search" target="_blank">http://www.gromacs.org/search</a> before<br>
>>> posting!<br>
>>> Please don't post (un)subscribe requests to the list. Use the<br>
>>> www interface or send it to <a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>.<br>
>>> Can't post? Read <a href="http://www.gromacs.org/mailing_lists/users.php" target="_blank">http://www.gromacs.org/mailing_lists/users.php</a><br>
>>><br>
>>><br>
>><br>
>><br>
>><br>
>><br>
><br>
<br>
--<br>
========================================<br>
<br>
Justin A. Lemkul<br>
Ph.D. Candidate<br>
ICTAS Doctoral Scholar<br>
MILES-IGERT Trainee<br>
Department of Biochemistry<br>
Virginia Tech<br>
Blacksburg, VA<br>
jalemkul[at]<a href="http://vt.edu" target="_blank">vt.edu</a> | (540) 231-9080<br>
<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br>
<br>
========================================<br>
<br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Wed, 27 Jan 2010 08:09:47 +1100<br>
From: "Dallas B. Warren" <<a href="mailto:Dallas.Warren@pharm.monash.edu.au">Dallas.Warren@pharm.monash.edu.au</a>><br>
Subject: RE: [gmx-users] Ligand coming out while trying Drug-enzyme<br>
tutorial<br>
To: Discussion list for GROMACS users <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br>
Message-ID:<br>
<89907EA1DCFB7548A431C13A270F9DD508FD800E@prk-exch-01.vcp.local><br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
So, what EXACTLY are you doing?<br>
<br>
<br>
<br>
Catch ya,<br>
<br>
Dr. Dallas Warren<br>
Drug Delivery, Disposition and Dynamics<br>
Monash Institute of Pharmaceutical Sciences, Monash University<br>
381 Royal Parade, Parkville VIC 3010<br>
<a href="mailto:dallas.warren@pharm.monash.edu.au">dallas.warren@pharm.monash.edu.au</a><br>
+61 3 9903 9167<br>
---------------------------------<br>
When the only tool you own is a hammer, every problem begins to resemble<br>
a nail.<br>
<br>
<br>
<br>
From: <a href="mailto:gmx-users-bounces@gromacs.org">gmx-users-bounces@gromacs.org</a><br>
[mailto:<a href="mailto:gmx-users-bounces@gromacs.org">gmx-users-bounces@gromacs.org</a>] On Behalf Of vivek sharma<br>
Sent: Monday, 25 January 2010 7:38 PM<br>
To: Discussion list for GROMACS users<br>
Subject: Re: [gmx-users] Ligand coming out while trying Drug-enzyme<br>
tutorial<br>
<br>
<br>
<br>
HI Tsjerk,<br>
Thanks for your reply. But, I can't see if it is going suddenly or<br>
gradually.<br>
What i can see is the ligand is away from the molecule after editing the<br>
gro file with PRODRG output.<br>
<br>
It seems liek PRODRG has modified the co-ordinates that places ligand<br>
away from the protein.<br>
<br>
~Vivek<br>
<br>
2010/1/25 Tsjerk Wassenaar <<a href="mailto:tsjerkw@gmail.com">tsjerkw@gmail.com</a>><br>
<br>
Hi Vivek,<br>
<br>
<br>
> Now when I am processing the modified .gro file to generate box, the<br>
ligand<br>
> and cofactor are going away from the protein molecule and I am not<br>
able to<br>
> analyze the complex.<br>
<br>
Gradually going away, or suddenly jumping?<br>
<br>
In the latter case, read up on periodic boundary conditions.<br>
<br>
Tsjerk<br>
<br>
<br>
--<br>
Tsjerk A. Wassenaar, Ph.D.<br>
<br>
Computational Chemist<br>
Medicinal Chemist<br>
Neuropharmacologist<br>
--<br>
<br>
gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
<a href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://lists.gromacs.org/mailman/listinfo/gmx-users</a><br>
Please search the archive at <a href="http://www.gromacs.org/search" target="_blank">http://www.gromacs.org/search</a> before<br>
posting!<br>
Please don't post (un)subscribe requests to the list. Use the<br>
www interface or send it to <a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>.<br>
Can't post? Read <a href="http://www.gromacs.org/mailing_lists/users.php" target="_blank">http://www.gromacs.org/mailing_lists/users.php</a><br>
<br>
<br>
<br>
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------------------------------<br>
<br>
Message: 5<br>
Date: Tue, 26 Jan 2010 16:26:09 -0500<br>
From: Miguel Quiliano Meza <<a href="mailto:rifaximina@gmail.com">rifaximina@gmail.com</a>><br>
Subject: [gmx-users] the solvent group SOL is not continuous<br>
To: <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
Message-ID:<br>
<<a href="mailto:6c2f55e31001261326w7d3a2588wf577aa5b3f6614a3@mail.gmail.com">6c2f55e31001261326w7d3a2588wf577aa5b3f6614a3@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
*Hi everyone.<br>
<br>
I have a problem when I try to run GENION, GROMACS says:<br>
*<br>
WARNING: turning of free energy, will use lambda=0<br>
Reading file 1x8a_solvatada.tpr, VERSION 3.3.3 (single precision)<br>
Using a coulomb cut-off of 0.9 nm<br>
Will try to add 0 Na ions and 15 NA+ ions.<br>
Select a continuous group of solvent molecules<br>
Opening library file /usr/share/gromacs/top/<br>
aminoacids.dat<br>
Group 0 ( System) has 275439 elements<br>
Group 1 ( Protein) has 1722 elements<br>
Group 2 ( Protein-H) has 1371 elements<br>
Group 3 ( C-alpha) has 185 elements<br>
Group 4 ( Backbone) has 555 elements<br>
Group 5 ( MainChain) has 741 elements<br>
Group 6 (MainChain+Cb) has 909 elements<br>
Group 7 ( MainChain+H) has 921 elements<br>
Group 8 ( SideChain) has 801 elements<br>
Group 9 ( SideChain-H) has 630 elements<br>
Group 10 ( Prot-Masses) has 1722 elements<br>
Group 11 ( Non-Protein) has 273717 elements<br>
Group 12 ( ZN) has 1 elements<br>
Group 13 ( SOL) has 273702 elements<br>
Group 14 ( LIG) has 14 elements<br>
Group 15 ( Other) has 273717 elements<br>
Select a group: 13<br>
Selected 13: 'SOL'<br>
<br>
-------------------------------------------------------<br>
Program genion, VERSION 3.3.3<br>
Source code file: ../../../../src/tools/gmx_genion.c, line: 429<br>
<br>
Fatal error:<br>
The solvent group SOL is not continuous: index[9]=1732, index[10]=1747<br>
-------------------------------------------------------<br>
<br>
"Bad As This Shit Is, This Shit Ain't As Bad As You Think It Is." (Jackie<br>
Brown)<br>
<br>
*I do not know the reason,the number of residues in top file and pdb file<br>
are the same. The only warning that I saw was when I ran grompp:<br>
*<br>
WARNING 1 [file 1x8a.top, line unknown]:<br>
The largest charge group contains 11 atoms.<br>
Since atoms only see each other when the centers of geometry of the charge<br>
groups they belong to are within the cut-off distance, too large charge<br>
groups can lead to serious cut-off artifacts.<br>
For efficiency and accuracy, charge group should consist of a few atoms.<br>
For all-atom force fields use: CH3, CH2, CH, NH2 NH, OH, CO2, CO, etc.<br>
<br>
*Coincidentally they are some of the atomos of my ligand*<br>
*<br>
I have been reading the web and no-one says nothing about it. I would be<br>
very grateful if someone can help me or give me advices.<br>
<br>
Best Regards<br>
MIguel Quiliano*<br>
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