[gmx-users] error

Dinesh Pinisetty dpinis1 at lsu.edu
Tue Jul 20 21:52:51 CEST 2004

Respected Dr.Xavier,
           I did not understand your answer.I have defined all the
atomtypes in ffG43a1.atp what more I should do.I can see all the atomtypes
present in the pdb file.
 Please elaborate your reply.I will be grateful to you.
Thanking you,

From:gmx-users-bounces at gromacs.org on 07/20/2004 07:37 PM ZE2

Sent by: gmx-users-bounces at gromacs.org

Please respond to Discussion list for GROMACS users <gmx-users at gromacs.org>

To:   Discussion list for GROMACS users <gmx-users at gromacs.org>
cc:   (bcc: Dinesh Pinisetty/dpinis1/LSU)

Subject:    Re: [gmx-users] error

Dinesh Pinisetty wrote:

>Hi all,
>         I was trying to simulate DPPC membrane with water downloading the
>pdb file from Dr.Tielmans website,I was using ffG43a1 force field.I have
>downloaded lipid.itp and dppc.itp files from his site.I have added all the
>nonbonded parameters&pair types in ffG43a1nb.itp,all
>atomtypes in ffG43a1.atp from lipid.itp.Even I added #include dppc.itp and
>lipid.itp along with ffg43a1.itp file into the incomplete .top file I got
>by running pdb2gmx.I created .gro file by using editconf.
>      When I run grompp it gives me error that atomtype 'LC2' is missing
>but I can see that atomtype,in ffG43a1.atp and all its links in
>ffG43a1nb.itp files.
>      Where is the mistake,in what I did.Is there any other file to which
>should add anything.
> Please anyone of you help me in this regard.I will grateful to you
>all.Thanks in advance.
>Thanking you,

Atom types are defined in ffG43a1.atp



Xavier Periole - Ph.D.

Dept. of Biophysical Chemistry / MD Group
Univ. of Groningen
Nijenborgh 4
9747 AG Groningen
The Netherlands

Tel: +31-503634329
Fax: +31-503634800
email: x.periole at chem.rug.nl
web-page: http://md.chem.rug.nl/~periole


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