[gmx-users] PRODRG

[Christian Burisch]

Peter Zoon wrote:

> I think the only way to that is by manually editing the atomtypres in 
> your .top file.

The atom types aren't the problem but the manual conversion of 
bonds/angles/dihedrals to G96 types. IMHO this may be intricate in 
some cases. I guess it would be very nice to have a G96 topology 
automatically generated by PRODRG, the GMX force field seems to be 
considered rather outdated even by the Gromacs crew themselves.

CU, Christian

PS: Daan, I hope this wish does not sound too demanding ;-).