chiendarret at yahoo.com
Fri May 18 21:45:44 CEST 2007
Planning to use gromacs aided by antechamber/gaff for
my recurrent need of new bonded parameters, and having
noticed that antechamber's tutorial refers to Sybyl
and Gaussian, my question:
Is it possible to use a QM suite different from
Gaussian? My own suite calculates perfectly RESP and
CRESP. Or am I going to loose antechamber's help? I am
prone to set manually, atom per atom, RESP or CRESP
that I can calculate.
Similarly, is it possible to use a non-Sybyl MM
package that also imports/saves pdb files?
I know that one should come with precise technical
questions, though, the above seem inescapable
problems/obstacles to me for accessing gromacs.
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