re: frcmod polar

From: Bill Ross <>
Date: Tue 31 Oct 2000 00:06:56 -0800 (PST)

        I would like to run a sander calculation with the POL3
        polarizable potential. Polarizabilities should be present
        in the prmtop file. I would like to use xleap and a frcmod
        file to build a POL3 water box.
        The PARM documentation seems to imply that polarizabilities
        used in sander cannot be entered by a frcmod file.
        How should I proceed to introduce the
        polarizabilities in the prmtop file ?
Fortunately you are using Leap, so the limitation of Parm
in this respect is not a problem. Just put the polarizability
on the same line as the mass.

Bill Ross
Received on Tue Oct 31 2000 - 00:06:56 PST
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