Also, one final comment:
I just thought of a way of showing that what I wrote is really exactly how
the code works:
Build your system in vacuum as before but add a non-interacting particle
(zero vdw, zero charge) to it. Then make a second prm&rst of just that
particle. Now you can run a TI transformation in vacuum with your original
molecule as soft core region and the dummy particle remaining after
disappearing everything else and you will (hopefully) see that dvdl is
always zero.
Thomas
Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu May 26 2011 - 01:30:02 PDT
