[gmx-users] Internal coordinates to the topology
fileti at iq.usp.br
Fri Sep 1 20:42:51 CEST 2006
I have a crystalline cell with 150 atoms.
Somebody would know to say me as
to generate the pairs (bond), triples (angles)
and quaternios (dihedral) for the topology?
Is there a good program to do this?
For smaller molecules the Gaussian works fine
but in this case its fails.
I already used PRODRG but I have not sucess...
Thanks in advance
Eudes Eterno Fileti
Centro de Ciência Naturais e Humanas
Universidade Federal do ABC
Rua Santa Adélia, 166
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users