[gmx-users] Re: which force file has parameters for creatine md simulations?

Olga Ivchenko olga.ivchenko at gmail.com
Wed Nov 10 17:55:46 CET 2010

Dear All,

I have created creating topology file using   *prodrg_beta (using gromos 96
ff) <http://davapc1.bioch.dundee.ac.uk/cgi-bin/prodrg_beta>*. When I am
trying to run energy minimization it writes an error:

Syntax error - File creatine.top, line 19
Last line read:
'[ moleculetype ]'
Invalid order for directive moleculetype

I looked at previoust mailing lists according this problem. I can not find
direct answer.

I tried to add this line in the topology file

#include "ffG43a1.ff/DRGGMX.itp"

An again an error:Fatal error:
Topology include file "ffG43a1.ff/DRGGMX.itp" not found

Please can you advice me on this.

Yours sincerely,

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