From: Payne, Christy (Christy.Payne_at_nrel.gov)
Date: Thu Mar 22 2012 - 19:05:24 CDT
I am attempting to setup a set of umbrella sampling simulations using the hbond colvar; however, I get an error with the acceptor selection in my colvar configuration file ( Error: in parsing "acceptor"). I have copied my colvar configuration file below. There doesn't appear to be a problem with the donor selection, as I have moved it before the acceptor selection without issue. I would greatly appreciate any suggestions as to what I may be doing incorrectly here.
Thanks in advance!
# Estimate of the typical fluctuation amplitude for this collective variable
# RC values between 0 and 1
# Values at which to start applying biasing potential
# Bias potential force constants
# Output the applied force in the .traj file
# Reaction coordinate (or collective variable to be used)
# Here it is hbond which goes from an nondimensional value of 0 to 1
# Acceptor is glycosidic oxygen
# Donor is OD2 of D221
# These are the default values for hbond
# Application of harmonic potential
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