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

[Anil Kumar]

Hi,

You have not used the right command for adding the CL- ion to your system.
Before adding/doing your simulation you must go through the manual and
useful tutorial of John E. Kerrigan. Use genion command to add the charged
ions.

regards
anil
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ANIL KUMAR(Research Scholar),
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On Tue, May 6, 2008 at 1:17 PM, <namita at ncbs.res.in> wrote:

> 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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