[gmx-users] Add new atom type

[Anton Feenstra]

David wrote:

> On Thu, 2005-06-09 at 11:02 -0400, Tandia, Adama wrote:
> 
>>Dear All:
>>
>>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?
> 
> yes
> 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has been replaced by the *newer* and much *BETTER* ffG43a1 (of which 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).


-- 
Groetjes,

Anton

* 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)    |
|_____________|_______________________________________________________|