[gmx-users] GROMOS96 and protein-ligand complex

[Anton Feenstra]

David van der Spoel wrote:
> On Mon, 2003-09-22 at 08:06, Outi Maija Salo wrote:
> 
>>Hi!
>>
>>
> 
> 
>>What is the problem? Is the GROMOS96 ff not suitable for protein-ligand
>>complexes or should we change some ff parameters e.g. in ffG43a1nb.itp
>>file? We really could not find the reason for this...
>>
> 
> you have to specify the masses for the atoms in your itp file as it
> isn't listed in the g96 force field files.

It sounds as if you're mixing (parts of) forcefields, like you generated
the protein topology for the Gromacs ff, and then switched to Gromos ff.
You cannot do that, you will have to be consistent throughout.


-- 
Groetjes,

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