Re: [AMBER] TI without ifsc = 1 crashes

From: <steinbrt.rci.rutgers.edu>
Date: Wed, 27 Feb 2013 03:36:31 -0500 (EST)

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
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