[gmx-users] pairs in ffgmx.rtp
hritz at tom.fos.su.se
Wed May 15 11:25:43 CEST 2002
> I assume you have tried adding a [ pairs ] field to the building
> block of your choice?
> If that didn't work it is (apparently) not implemented.
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.
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
Is there some practical reason for different syntax in .itp and .rtp
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