> Should we either have sander output a Shirts-compatible file, or put your
> script into the AmberTools distribution?
I would say the later, as people may want to use other BAR implementations
(maybe g_bar from Gromacs, for whatever reason?), so let's have sander
just provide the raw data.
There are some upgrades in the softcore code upcoming and I will commit
the script together with those in a bit.
Thomas
Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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Received on Fri May 13 2011 - 06:00:03 PDT
