[gmx-users] do_dssp file format

Justin A. Lemkul jalemkul at vt.edu
Fri Jan 11 20:00:32 CET 2008


Is it a single structure in the .pdb file?  Or is it many frames of a
trajectory?  It is noted in the manual that do_dssp is very slow.  In my
experience (on my laptop), I can analyze 50000 frames in roughly 3 hours.  Are
you waiting long enough for do_dssp to finish?

-Justin

Quoting ABEL Stephane 175950 <Stephane.ABEL at cea.fr>:

> I am back :(
>
> The procedure i did
>
> 1) do_dssp -s test-Struc.pdb -f test-Struc.pdb -dt 1 -o ss.xpm
> The menu appears I choose 5 (Main Chain) and I obtained the following message
> --------
> GROningen MAchine for Chemical Simulation
>
>                             :-)  VERSION 3.3.1  (-:
>
>
>       Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
>        Copyright (c) 1991-2000, University of Groningen, The Netherlands.
>              Copyright (c) 2001-2006, The GROMACS development team,
>             check out http://www.gromacs.org for more information.
>
>          This program is free software; you can redistribute it and/or
>           modify it under the terms of the GNU General Public License
>          as published by the Free Software Foundation; either version 2
>              of the License, or (at your option) any later version.
>
>              :-)  /applications/gromacs-3.3.1-fftw/bin/do_dssp  (-:
>
> Option     Filename  Type         Description
> ------------------------------------------------------------
>   -f test-Struc.pdb  Input        Generic trajectory: xtc trr trj gro g96 pdb
>   -s test-Struc.pdb  Input        Structure+mass(db): tpr tpb tpa gro g96 pdb
>                                    xml
>   -n      index.ndx  Input, Opt.  Index file
> -ssdump  ssdump.dat  Output, Opt. Generic data file
> -map         ss.map  Input, Lib.  File that maps matrix data to colors
>   -o         ss.xpm  Output       X PixMap compatible matrix file
>  -sc     scount.xvg  Output       xvgr/xmgr file
>   -a       area.xpm  Output, Opt. X PixMap compatible matrix file
>  -ta    totarea.xvg  Output, Opt. xvgr/xmgr file
>  -aa   averarea.xvg  Output, Opt. xvgr/xmgr file
>
>       Option   Type  Value  Description
> ------------------------------------------------------
>       -[no]h   bool     no  Print help info and quit
>       -[no]X   bool     no  Use dialog box GUI to edit command line options
>        -nice    int     19  Set the nicelevel
>           -b   time      0  First frame (ps) to read from trajectory
>           -e   time      0  Last frame (ps) to read from trajectory
>          -dt   time      1  Only use frame when t MOD dt = first time (ps)
>          -tu   enum     ps  Time unit: ps, fs, ns, us, ms or s
>       -[no]w   bool     no  View output xvg, xpm, eps and pdb files
>    -[no]xvgr   bool    yes  Add specific codes (legends etc.) in the output
>                             xvg files for the xmgrace program
>         -sss string   HEBT  Secondary structures for structure count
>
> Opening library file
> /applications/gromacs-3.3.1-fftw/share/gromacs/top/phbres.dat
> Opening library file
> /applications/gromacs-3.3.1-fftw/share/gromacs/top/aminoacids.dat
> Group     0 (      System) has  1674 elements
> Group     1 (     Protein) has  1623 elements
> Group     2 (   Protein-H) has   796 elements
> Group     3 (     C-alpha) has   101 elements
> Group     4 (    Backbone) has   304 elements
> Group     5 (   MainChain) has   405 elements
> Group     6 (MainChain+Cb) has   494 elements
> Group     7 ( MainChain+H) has   405 elements
> Group     8 (   SideChain) has  1218 elements
> Group     9 ( SideChain-H) has   391 elements
> Group    10 ( Prot-Masses) has  1623 elements
> Group    11 ( Non-Protein) has    51 elements
> Group    12 (         HSD) has    51 elements
> Group    13 (       Other) has    51 elements
>
> I select a group: 5
> Selected 5: 'MainChain'
> There are 102 residues in your selected group <--- OK for me
> Opening library file
> /applications/gromacs-3.3.1-fftw/share/gromacs/top/ss.map
> Reading frame       0 time   -1.000
> Back Off! I just backed up ddsGGvys to ./#ddsGGvys.1#
>
> The ddsGGvys is indeed a pdb file with the protein atoms (main chain). But
> the program seems to run because the prompt did not appear but the ouput
> ss.xpm is never present.
>
> What is the problem ?
>
> Thank you
>
>
> > Thanks Justin for your reply
> >
> > So I used the choice 5(MainChain), 6(MainChain+Cb) and 7(MainChain+H)to
> test.
> > I obtained always the same error.
> >
> > Opening library file /applications/gromacs-3.2.1/share/top/ss.map
> > Reading frame       0 time   -1.000
> > Back Off! I just backed up ddjapK9A to ./#ddjapK9A.1#
>
> What error?  It appears that do_dssp is backing up an old intermediate file
> that
> gets generated as part of the calculation.
>
> -Justin
>
> >
> > Note that the pdb seems correct because the secondary structure can be
> > obtained with Stride available in VMD. And my trajectory was made CHARMM
> > ffield. is this a problem in this case
> >
> > Thank a lot
> >
> > My story with do_dssp
> >
> > As suggested David and others i rename my pdb file with the extension .pdb
> >
> > i used the following command
> >
> > ./do_dssp -s RM106-Cytc-CH22-SecStruc.pdb -f RM106-Cytc-CH22-SecStruc.pdb
> >
> > A menu appears, I choose the group 1 (protein) and i obtained the error
> > message
> >
> > Opening library file /applications/gromacs-3.2.1/share/top/ss.map
> > Reading frame       0 time   -1.000
> > Back Off! I just backed up ddjapK9A to ./#ddjapK9A.1#
> >
> > What iis the problem. I give below a part of my pdb file
> >
> > ATOM      1 CAY  ACE     1       6.421  -7.877 -11.574 -0.27  0.00
> > ATOM      2 HA1  ACE     1       6.050  -8.804 -12.062  0.09  0.00
> > ATOM      3 HA2  ACE     1       6.728  -7.203 -12.402  0.09  0.00
> > ATOM      4 HA3  ACE     1       5.529  -7.417 -11.098  0.09  0.00
> > ATOM      5 C    ACE     1       7.470  -8.140 -10.510  0.51  0.00
> > ATOM      6 O    ACE     1       7.594  -9.280 -10.074 -0.51  0.00
> > ATOM      7 N    GLY     2       8.125  -7.096 -10.030 -0.47  0.00
> > ATOM      8 HN   GLY     2       7.927  -6.156 -10.295  0.31  0.00
> > ATOM      9 CA   GLY     2       8.970  -7.131  -8.819 -0.02  0.00
> > ATOM     10 HA1  GLY     2       8.889  -8.007  -8.193  0.09  0.00
> > ATOM     11 HA2  GLY     2       8.638  -6.265  -8.265  0.09  0.00
> > ATOM     12 C    GLY     2      10.408  -6.734  -9.033  0.51  0.00
> > ATOM     13 O    GLY     2      11.313  -7.365  -8.492 -0.51  0.00
> > ATOM     14 N    ASP     3      10.647  -5.532  -9.599 -0.47  0.00
> > ATOM     15 HN   ASP     3       9.863  -5.073 -10.011  0.31  0.00
> > ATOM     16 CA   ASP     3      11.864  -4.806  -9.831  0.07  0.00
> > ATOM     17 HA   ASP     3      12.713  -5.321  -9.406  0.09  0.00
> > ATOM     18 CB   ASP     3      12.026  -4.347 -11.282 -0.28  0.00
> > ATOM     19 HB1  ASP     3      11.065  -4.008 -11.725  0.09  0.00
> > ATOM     20 HB2  ASP     3      12.877  -3.652 -11.448  0.09  0.00
> > ATOM     21 CG   ASP     3      12.414  -5.579 -12.163  0.62  0.00
> > ATOM     22 OD1  ASP     3      11.641  -5.923 -13.130 -0.76  0.00
> > ATOM     23 OD2  ASP     3      13.571  -5.997 -12.137 -0.76  0.00
> >
> > Thank you again for your kindly help
> >
> > Stefane
> >
> > ABEL Stephane 175950 wrote:
> > > I used the following command
> > >
> > > ./do_dssp -s test.SecStruc.tpr with test.SecStruc.tpr is a pdb file with
> a
> > part is show below. I obtained a segmentation fault.
> > >
> > > Maybe it is not a the good command. Remember that my trajectories are not
> > made/compatible with GROMACS and i have only a pdb coordinates of my MD.
> > >
> > don't rename the .pdb file to .tpr. Just use .pdb
> >
> > --
> > David van der Spoel, Ph.D.
> > Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
> > Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
> > spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
> >
> >
> > ------------------------------
> >
> > Message: 2
> > Date: Fri, 11 Jan 2008 09:30:47 +1100
> > From: Mark Abraham <Mark.Abraham at anu.edu.au>
> > Subject: Re: [gmx-users] Re: Targeted MD
> > To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> > Message-ID: <47869C97.8020903 at anu.edu.au>
> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> >
> > Steven Kirk wrote:
> > > Mark Abraham <Mark.Abraham at anu.edu.au> wrote
> >
> > >> "Non-Protein" serves well here. So a usual tc-grps line has "Protein
> > >> Non-Protein" for a protein simulation.
> > >>
> > >> Mark
> > >
> > > A supplementary question.
> > >
> > > The tc-grps line can take predefined standard group names such as
> > > 'System', 'Protein' and 'Non-Protein'.
> > >
> > > Does the 'Protein' group need to actually BE a protein, or are 'Protein'
> > > and 'Non-Protein' really synonyms for
> > > 'PresumablyBigMoleculeOfInterestProteinOrNot' and 'EverythingElse' ?
> >
> > I haven't read the code or found any mention in the manual, but I expect
> > that src/share/top/aminoacids.dat contains the names of any amino acids,
> > and thus implicitly defines these groups.
> >
> > Mark
> >
> >
> > ------------------------------
> >
> > Message: 3
> > Date: Fri, 11 Jan 2008 09:24:40 +0800
> > From: "xuji"<xuji at home.ipe.ac.cn>
> > Subject: [gmx-users] Asking help about PME
> > To: "gmx-users at gromacs.org" <gmx-users at gromacs.org>
> > Message-ID: <20080111011325.39420249A7A at home.ipe.ac.cn>
> > Content-Type: text/plain; charset="gb2312"
> >
> > Hi all gromacs users:
> >
> > I am digging into the PME method in gromacs. Can someone tell
> > me what files have something to do with PME and the corresponding
> > method FFT?
> >
> > Thanks!
> > ¡¡¡¡
> >
> >
> > Best wishes!
> >
> > Ji Xu
> > Institute of Process Engineering
> > Chinese Academy of Sciences
> > P.O.Box 353, Beijing, 100080, China
> > Tel: +86-10-82627076
> > Fax:+86-10-62558065
> > xuji at home.ipe.ac.cn
> >
> > 2008-01-11
> > ¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡
> > -------------- next part --------------
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> >
> > ------------------------------
> >
> > Message: 4
> > Date: Fri, 11 Jan 2008 13:10:11 +1100
> > From: Mark Abraham <Mark.Abraham at anu.edu.au>
> > Subject: Re: [gmx-users] Asking help about PME
> > To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> > Message-ID: <4786D003.5020206 at anu.edu.au>
> > Content-Type: text/plain; charset=GB2312
> >
> > xuji wrote:
> > >
> > > Hi all gromacs users:
> > >
> > > I am digging into the PME method in gromacs. Can someone tell
> > > me what files have something to do with PME and the corresponding
> > > method FFT?
> >
> > >From the gromacs source directory, try
> >
> > find * -name "*pme*"
> >
> > and
> >
> > grep -i pme src/*/*.c include/*.h include/*/*.h | grep -v -i development
> >
> > Mark
> >
> >
> > ------------------------------
> >
> > Message: 5
> > Date: Fri, 11 Jan 2008 10:44:05 +0800
> > From: Yang Ye <leafyoung at yahoo.com>
> > Subject: Re: [gmx-users] Asking help about PME
> > To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> > Message-ID: <4786D7F5.6030908 at yahoo.com>
> > Content-Type: text/plain; charset="us-ascii"
> >
> > An HTML attachment was scrubbed...
> > URL:
> >
>
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> >
> > ------------------------------
> >
> > Message: 6
> > Date: Fri, 11 Jan 2008 09:55:19 +0530 (IST)
> > From: kinshuk at chem.iitb.ac.in
> > Subject: [gmx-users] (no subject)
> > To: gmx-users at gromacs.org
> > Message-ID:
> > 	<1073.10.103.134.66.1200025519.squirrel at www.chem.iitb.ac.in>
> > Content-Type: text/plain;charset=iso-8859-1
> >
> > Hi all,
> > I have been trying to generate .rtp, .top files from having input of .gro
> > file for particular molecule in gromacs. I tried this with (x2top) command
> > implemented in gromacs but i have encountered a problem while executing
> > this command , that i am mentioning below.
> >
> > Fatal error: Library file ffG43a1.n2t not found in current dir nor in
> > default directories.
> > (You can set the directories to search with the GMXLIB path variable.)
> >
> > So how do i will be able to resolve this problem.
> > If i will be getting any help i will be very thankful for you.
> >
> > Kinshuk Raj Srivastava
> > IIT-Bombay
> > India
> >
> >
> >
> >
> > ------------------------------
> >
> > Message: 7
> > Date: Fri, 11 Jan 2008 10:02:06 +0530 (IST)
> > From: kinshuk at chem.iitb.ac.in
> > Subject: [gmx-users] x2top & Library file ffG43a1.n2t
> > To: gmx-users at gromacs.org
> > Message-ID:
> > 	<1090.10.103.134.66.1200025926.squirrel at www.chem.iitb.ac.in>
> > Content-Type: text/plain;charset=iso-8859-1
> >
> >
> > Hi all,
> > I have been trying to generate .rtp, .top files from having input of .gro
> > file for particular molecule in gromacs. I tried this with (x2top) command
> > implemented in gromacs but i have encountered a problem while executing
> > this command , that i am mentioning below.
> >
> > Fatal error: Library file ffG43a1.n2t not found in current dir nor in
> > default directories.
> > (You can set the directories to search with the GMXLIB path variable.)
> >
> > So how do i will be able to resolve this problem.
> > If i will be getting any help i will be very thankful for you.
> >
> > Kinshuk Raj Srivastava
> > IIT-Bombay
> > India
> >
> >
> > _______________________________________________
> > gmx-users mailing list    gmx-users at gromacs.org
> > http://www.gromacs.org/mailman/listinfo/gmx-users
> > Please search the archive at http://www.gromacs.org/search before posting!
> > Please don't post (un)subscribe requests to the list. Use the
> > www interface or send it to gmx-users-request at gromacs.org.
> > Can't post? Read http://www.gromacs.org/mailing_lists/users.php
> >
> >
> >
> >
> > ------------------------------
> >
> > Message: 8
> > Date: Fri, 11 Jan 2008 16:23:52 +1100
> > From: Mark Abraham <Mark.Abraham at anu.edu.au>
> > Subject: Re: [gmx-users] (no subject)
> > To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> > Message-ID: <4786FD68.5010909 at anu.edu.au>
> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> >
> > kinshuk at chem.iitb.ac.in wrote:
> > > Hi all,
> > > I have been trying to generate .rtp, .top files from having input of .gro
> > > file for particular molecule in gromacs. I tried this with (x2top)
> command
> > > implemented in gromacs but i have encountered a problem while executing
> > > this command , that i am mentioning below.
> > >
> > > Fatal error: Library file ffG43a1.n2t not found in current dir nor in
> > > default directories.
> > > (You can set the directories to search with the GMXLIB path variable.)
> > >
> > > So how do i will be able to resolve this problem.
> > > If i will be getting any help i will be very thankful for you.
> >
> > So what value does GMXLIB have? What value should it have? Where did you
> > install GROMACS? Can you find this file anywhere? Have you read the
> > x2top documentation?
> >
> > Mark
> >
> >
> > ------------------------------
> >
> > _______________________________________________
> > gmx-users mailing list
> > gmx-users at gromacs.org
> > http://www.gromacs.org/mailman/listinfo/gmx-users
> > Please search the archive at http://www.gromacs.org/search before posting!
> >
> > End of gmx-users Digest, Vol 45, Issue 32
> > *****************************************
> >
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> > ------------------------------
> >
> > _______________________________________________
> > gmx-users mailing list
> > gmx-users at gromacs.org
> > http://www.gromacs.org/mailman/listinfo/gmx-users
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> >
> > End of gmx-users Digest, Vol 45, Issue 36
> > *****************************************
> >
> >
>
>
>
> ========================================
>
> Justin A. Lemkul
> Graduate Research Assistant
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul at vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/
>
> ========================================
>
>
> ------------------------------
>
> Message: 2
> Date: Fri, 11 Jan 2008 11:01:58 -0500
> From: "Justin A. Lemkul" <jalemkul at vt.edu>
> Subject: Re: [gmx-users] chromophore parameters for  Molecular
> 	Dynamics
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <1200067318.478792f6cc45f at webmail.vt.edu>
> Content-Type: text/plain; charset=ISO-8859-1
>
> Quoting Anthony Cruz <acb15885 at uprm.edu>:
>
> > Hi users:
> > I am working in a new projec and we plan to do some molecular dynamic
> > experiment to an engineered GFP molecule.  I have been searching for the
> > parameters for the GFP chromophore without success. Can some one help me?
> Any
> > reference or parameters??
>
> Unless someone has already developed them, you'll have to do it yourself (not
> an
> easy task).  See here:
>
> http://wiki.gromacs.org/index.php/Exotic_Species
>
> and
>
> http://wiki.gromacs.org/index.php/Parameterization
>
> -Justin
>
> >
> > Best Regards,
> > Anthony
> > _______________________________________________
> > gmx-users mailing list    gmx-users at gromacs.org
> > http://www.gromacs.org/mailman/listinfo/gmx-users
> > Please search the archive at http://www.gromacs.org/search before posting!
> > Please don't post (un)subscribe requests to the list. Use the
> > www interface or send it to gmx-users-request at gromacs.org.
> > Can't post? Read http://www.gromacs.org/mailing_lists/users.php
> >
>
>
>
> ========================================
>
> Justin A. Lemkul
> Graduate Research Assistant
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul at vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/
>
> ========================================
>
>
> ------------------------------
>
> Message: 3
> Date: Fri, 11 Jan 2008 12:34:51 -0500
> From: "Myunggi Yi" <myunggi at gmail.com>
> Subject: [gmx-users] Re: Invalid order for directive defaults
> To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
> Message-ID:
> 	<ef0ebd150801110934w551da25cjd474c861d887a1c9 at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> I solved the problem.
> I found one more "ffgmx.itp" in my pro.itp.
>
>
>
> On Jan 11, 2008 12:29 PM, Myunggi Yi <myunggi at gmail.com> wrote:
>
> > Dear gromca users,
> >
> > I'm a new user of gromacs.
> > I'm trying to run energy minimization on the system of a short peptide and
> > a lipid bilayer.
> > The following is my top file.
> >
> > ++++++++++++++++++++
> > ;
> > #include "ffgmx.itp"
> > #include "../lipid.popc.itp"
> > #include "popc.itp"
> > #include "pro.itp"
> > #include "ions.itp"
> > #include "spc.itp"
> >
> >
> > [ system ]
> > ; name
> > Fusion peptide on POPC
> >
> > [ molecules ]
> > ; name  number
> > Protein 1
> > POPC    128
> > Na      2
> > SOL     3655
> > +++++++++++++++++++
> >
> >
> >
> > And I copied em.mdp with a little modification from the tutorial.
> >
> >
> >
> > +++++++++++++++++++
> > ;   User spoel (236)
> > ;   Wed Nov  3 17:12:44 1993
> > ;   Input file
> > ;
> > cpp                 =  cpp
> > define              =  -DPOSRES
> > constraints         =  none
> > integrator          =  steep
> > nsteps              =  100
> > ;
> > ;   Energy minimizing stuff
> > ;
> > emtol               =  2000
> > emstep              =  0.01
> >
> > nstcomm             =  1
> > ns_type             =  grid
> > rlist               =  1
> > rcoulomb            =  1.0
> > rvdw                =  1.0
> > Tcoupl              =  no
> > Pcoupl              =  no
> > gen_vel             =  no
> > ++++++++++++++++++
> >
> >
> > After runing grompp I've got the following error message.
> >
> >
> > ++++++++++++++++++++++
> > Program grompp, VERSION 3.3.1
> > Source code file: topio.c, line: 388
> >
> > Fatal error:
> > Invalid order for directive defaults, file
> >
>
""/panfs/storage.local/scs/home/myunggi/gromacs-openmpi/share/gromacs/top/ffgmx.itp"",
> > line 4
> > ++++++++++++++++++++
> >
> > I think I have only one [ defaults ] section.
> > Does Anybody have an idea? What is wrong?
> >
> > Have a great day.
> >
> >
> > --
> > Best wishes,
> >
> > MYUNGGI YI
> > ==================================
> > KLB 419
> > Institute of Molecular Biophysics
> > Florida State University
> > Tallahassee, FL 32306
> >
> > Office: (850) 645-1334
> > http://www.scs.fsu.edu/~myunggi <http://www.scs.fsu.edu/%7Emyunggi>
>
>
>
>
> --
> Best wishes,
>
> MYUNGGI YI
> ==================================
> KLB 419
> Institute of Molecular Biophysics
> Florida State University
> Tallahassee, FL 32306
>
> Office: (850) 645-1334
> http://www.scs.fsu.edu/~myunggi
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> ------------------------------
>
> Message: 4
> Date: Fri, 11 Jan 2008 12:29:59 -0500
> From: "Myunggi Yi" <myunggi at gmail.com>
> Subject: [gmx-users] Invalid order for directive defaults
> To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
> Message-ID:
> 	<ef0ebd150801110929w251a2604qf5f12fbad3ed7d31 at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear gromca users,
>
> I'm a new user of gromacs.
> I'm trying to run energy minimization on the system of a short peptide and a
> lipid bilayer.
> The following is my top file.
>
> ++++++++++++++++++++
> ;
> #include "ffgmx.itp"
> #include "../lipid.popc.itp"
> #include "popc.itp"
> #include "pro.itp"
> #include "ions.itp"
> #include "spc.itp"
>
>
> [ system ]
> ; name
> Fusion peptide on POPC
>
> [ molecules ]
> ; name  number
> Protein 1
> POPC    128
> Na      2
> SOL     3655
> +++++++++++++++++++
>
>
>
> And I copied em.mdp with a little modification from the tutorial.
>
>
>
> +++++++++++++++++++
> ;   User spoel (236)
> ;   Wed Nov  3 17:12:44 1993
> ;   Input file
> ;
> cpp                 =  cpp
> define              =  -DPOSRES
> constraints         =  none
> integrator          =  steep
> nsteps              =  100
> ;
> ;   Energy minimizing stuff
> ;
> emtol               =  2000
> emstep              =  0.01
>
> nstcomm             =  1
> ns_type             =  grid
> rlist               =  1
> rcoulomb            =  1.0
> rvdw                =  1.0
> Tcoupl              =  no
> Pcoupl              =  no
> gen_vel             =  no
> ++++++++++++++++++
>
>
> After runing grompp I've got the following error message.
>
>
> ++++++++++++++++++++++
> Program grompp, VERSION 3.3.1
> Source code file: topio.c, line: 388
>
> Fatal error:
> Invalid order for directive defaults, file
>
""/panfs/storage.local/scs/home/myunggi/gromacs-openmpi/share/gromacs/top/ffgmx.itp"",
> line 4
> ++++++++++++++++++++
>
> I think I have only one [ defaults ] section.
> Does Anybody have an idea? What is wrong?
>
> Have a great day.
>
>
> --
> Best wishes,
>
> MYUNGGI YI
> ==================================
> KLB 419
> Institute of Molecular Biophysics
> Florida State University
> Tallahassee, FL 32306
>
> Office: (850) 645-1334
> http://www.scs.fsu.edu/~myunggi
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>
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>
> End of gmx-users Digest, Vol 45, Issue 38
> *****************************************
>
>



========================================

Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/

========================================



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