From: dhacademic (dhacademic_at_gmail.com)
Date: Fri Sep 10 2010 - 14:11:23 CDT
Many many thanks for the debugging. Our system administrator had re-compiled
the code by using your patched file, and program does work now.
I have carefully read the harmonic restraints part in NAMD 2.7b3 manual. My
understanding is as follow: If I want to implement TMD calculations with
colvars, the following 4 keywords are necessary in the harmonic restraint
part of colvars config file, while the rest keywords are just optional:
(1) "centers", the initial value of the center of the restraint potential.
(2) "targetCenters", the final value of the center of the restraint
(3) "targetNumsteps", the total steps that RMSD changing from the initial
value to the final value under the restraint potential.
(4) "Force constant", the force constant imposed on the restraint potential--001485f3e60e3b6f91048fec8344--
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