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
