Hello,
I have a trajectory in netcdf format. In its creation I did not include the
printcharges keyword. Is it possible to rerun the same file and only
calculate a property like the Mulliken charges for the QM atoms in each
frame ?
Regards
David
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jan 31 2018 - 07:30:03 PST
