Hi
>> > Hello. I am running TI calculations with and without softcore and I
[...]
>> > The two systems differ only by the absence of a hydrogen atom (it is a
you can not do that. Switching off softcore completely defaults back to
the older dummy atom model in which both sides need the exact same number
of atoms. Only ifsc=1 supports dual topology.
You could of course set scalpha, scbeta to zero and run with ifsc=1,
thereby preserving the non-SC form of the interaction equations.
Kind Regards,
Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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Received on Wed Feb 27 2013 - 01:00:02 PST
