[gmx-users] pairs in ffgmx.rtp

[Anton Feenstra]

jozef hritz wrote:
> 
> I am working on it now. Maybe it's implemented but in different way as in
> .itp file. As default all 1,4 pairs are created after running of pdb2gmx,
> so I have to use exclusion option to get correct pairs.

Sounds like the long/wrong way round...

> I have also other problem how to define in .rtp Ryckaert-Bellemans
> dihedral. Because in .rtp are no functional parameters. It means
> func. parameter=1 is added for part beggining with [ dihedrals ]
> func. parameter=2 is added for part beggining with [ impropers ]
> but I have no I idea what [ ? ] to use for adding func. parameter=3

Right. Probably not implemented either... ;-(

> Is there some practical reason for different syntax in .itp and .rtp
> files?

Not really, just historical...

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Free University Amsterdam    |
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