Hi all,
> So this is my interpretation and if it is wrong Thomas Steinbrecher will
> for sure correct me soon :)
No need, that interpretation is correct. The difference is, to add/remove
atoms without softcore potentials, you tranform them into charge/vdW-less
dummy particles, which need to be present in your system. With ifsc=1,
your end states should be built without dummy atoms.
So the prmtop format is the same, but you need to set up your systems a
bit differently.
Thomas
Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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Received on Tue Jul 17 2012 - 00:00:02 PDT
