Hi,
> So I was simply wondering if in the case of setting dvdl_norest = 1 (which
> prevent from including restraint contribution to dV/dl)
> is all what I have to do to filter-out the restraint influence to dG_dec
That would be all you need to do in *that* step of the calculation. The
analytical correction does not have any connection to this, but is a
separate step (without MD simulation) you probably have to do. This part
would indeed be the correction for restraining translation and rotation in
vacuum, as discussed by Roux et al. You may also have to include a
correction for indistinguishable microstates when restraining a symmetric
molecule, as discussed by David Mobley et al.
Kind Regards,
Thomas
Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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Received on Thu Jan 26 2012 - 08:00:03 PST
