From: Jeff Comer (jeffcomer_at_gmail.com)
Date: Wed Apr 11 2018 - 11:04:53 CDT
I'm not sure whether this is a Colvars problem or a NAMD problem.
My Colvars configuration file includes "scriptedColvarForces on". In
my NAMD configuration file, I have defined the proc calc_colvar_forces
to print some information to the log file and apply a restraint
force. Using NAMD_2.12 (multcore or multicore CUDA), this works fine.
The status information is written to the log file and the effects of
the force are clearly seen in the trajectory. For recent NAMD builds,
for example, NAMD_Git-2018-04-06_Linux-x86_64-multicore, no
information from calc_colvar_forces appears in the log file and the
force is not applied.
I looked in the Colvars GitHub, but didn't find a clear reference to
this issue. Is this something I can fix by recompiling NAMD with a
newer Colvars version? Is there a work-around?
Jeffrey Comer, PhD
Institute of Computational Comparative Medicine
Nanotechnology Innovation Center of Kansas State
Kansas State University
Office: P-213 Mosier Hall
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