AMBER Archive (2007)

Subject: AMBER: remd/rdc's

From: McElheny, Dan (dmcelh1_at_uic.edu)
Date: Fri Jun 22 2007 - 13:04:59 CDT

Hi

i'm trying to run remd refinements with rdc's as restraints. runs with
noe's/torsion restraints seem fine. however, with rdc, things seem
somewhat unstable. anyway, is it possible to weight the rdc's in a manner
similar to noe's during each step? this might help in the stability.
also, how is the alignment tensor treated when exchanges occur? it would
be nice to retain an evolving tensor throughout the run and not have to
recall the initial guess at each exchange. please advise.

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