[gmx-users] atom types / FF

[Anton Feenstra]

Arturas wrote:

> Hallo,
> 
> Some my previous simulations are done with ffG43a1. Now, I'm
> simulating drug-protein complex. Drug has 'CR61' atom type that is not
> implemented in ffG43a1, but in gmx  - is. 
> 
> Is any way to add 'CR61' atom type to 43a1 including somethere
> gmx*.atp file or any similar way?

Your best bet is to look for one of the G43a1 atom types that is
most similar to the gmx 'CR61' atom type, and use that instead.

> And more general question on FF: how implemented FF in GROMACS are
> comparabale with each other ? Let's say the mentioned 43a1 vs. gmx ?

gmx is basically a (very) old version of the Gromos (G43a1 and others)
forcefield. You probably should not want to us it.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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