Hi!
I need to use xleap to prepare topology and coordinate files for using
with the NAMD SMD package, but I can't figure out how to solvate
efficiently for setting up SMD pulls...
Is there a way to solvate 'asymmetrically' around my protein using
xleap, so that I can have extra waters say in the +x direction (that I
want to pull in) without having as many extra waters in the -x direction
from the protein (to reduce the computational time)? I realize that I
can choose different x y z solvation values, but how about having
different values for the +/- directions away from the protein for a
single dimension?
Thanks,
Lina
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Received on Tue Apr 05 2005 - 09:53:01 PDT
