[gmx-users] Add new atom type
feenstra at few.vu.nl
Wed Jun 15 17:31:36 CEST 2005
> On Thu, 2005-06-09 at 11:02 -0400, Tandia, Adama wrote:
>>I’m doing a classical MD with Gromacs 3.2 where I want to use the
>>ffgmx.it and ions.itp with a new type for which I have defined the
>>force fields parameters in topology file. When I add new type, say ABC
>>in the list in ffgmx.atp, grompp is still complaining about “AtomType
>>ABC not found”.
>>Is there anything else I should do?
> add it to ffgmxnb.itp
And, *PLEASE*, unless you have a very *good* and very *specific* reason,
you should not use the *VERY* *OLD* ffgmx forcefield. It is *old* and
has been replaced by the *newer* and much *BETTER* ffG43a1 (of which
even *newer* and *better* versions are available as well).
* NOTE: New Phone & Fax numbers (below) *
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands |
| \_/ \_/ | | | Tel: +31 20 59 87608 - Fax: +31 20 59 87610 |
| | Feenstra at few.vu.nl - www.few.vu.nl/~feenstra/ |
| | "If You See Me Getting High, Knock Me Down" (RHCP) |
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