gmx2gromos
Ewald Pauwels
ewald.... at ugent.be
Wed Aug 27 15:36:14 UTC 2008
Dear all,
At the moment, I'm experimenting a bit with FIST to do simulations on
proteins using the GROMOS force field. Looking at regtest-8, e.g.
G96.inp and related files, I wonder how the parameter and connectivity
files were made?
The title section of the ala-wat.gtop file mentions:
'TITLE
'topology generated by gmx2gromos
'from file new.tpr on Thu Jun 22 13:22:41 2006
'Protein in water
'END
I get the feeling that these files were somehow converted from gromacs
format. Is this program (or another conversion utility) available
somewhere? Or, alternatively, is it described how the G96 topology and
connectivity should be structured?
Sincerely,
Ewald
More information about the CP2K-user
mailing list