How to get PMF from SMD with colvars

From: Jian Liu (
Date: Sat Apr 10 2010 - 03:45:05 CDT

Hi all:
SMD is a useful methods for PMF calculation,
which has been implemented in the colvars module.
Different from ABF, I cannot found the direct resultants in the output files.
As far as I know, by setting the command "outputAppliedForce" on,
"steer-force" can be gained.
Then, the pmf curve can be drawn with Jarzynski Eq..

My questions is: Does it have some configurations or commands, so that,
pmf resultant could be got directly and automatically,
without dealing with tedious tcl process as discussed in 10ala tutorial ?

Jian Liu
Master-degree Graduate Candidate Majoring in Molecular Modelling
Outstanding Students and PhD. Wanted

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