[gmx-users] Fatal error: No such moleculetype Cl

[Kukol, Andreas]

1) You need to include ions.itp in your topology file:

#include ions.itp

2) Make sure, you include the correct name for the atom in the systems section of your topology file:
For gromos96 forcefield variants this is 'CL-'

Good luck
Andreas


> -----Original Message-----
> From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
> On Behalf Of namita at ncbs.res.in
> Sent: 06 May 2008 08:47
> To: gmx-users at gromacs.org
> Subject: [gmx-users] Fatal error: No such moleculetype Cl
>
> Dear Users
>
> When I try adding charges (negative charges by adding Cl), using the command
>
>  /opt/gromacs/bin/grompp_mpi -np 32 -f em_cc.mdp -po det_em2.mdp -c
> 1A92_m1_neu.gro -p 1A92_m1.top -o 1A92_m1_em.tpr
>
> it gives me the following error...
>
> -------------------------------------------------------
> Program grompp_mpi, VERSION 3.3.1
> Source code file: toppush.c, line: 1293
>
> Fatal error:
> No such moleculetype CL
> -------------------------------------------------------
>
>
> Could anyone tell me what would be the possible reason for this error?
>
> Thanks in advance
>
> Namitha Mohandas
> National Center for Biological Sciences
> Tata Institute of Fundamental Research
> Bangalore
> India
>
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