dA/dLambda outputs: trajectory file and dispersion

Colvars / colvars

Collective variables library for molecular simulation and analysis programs

http://colvars.github.io/

GNU Lesser General Public License v3.0

196 stars 56 forks source link

dA/dLambda outputs: trajectory file and dispersion #678

Open EzryStIago opened 3 months ago

EzryStIago commented 3 months ago

When estimating a restraint free energy by changing the force constant (section 6.5.3 in the user guide), dA/dLambda is accumulated and printed in the log file (without any measures of dispersion).

It would be nice to have:

the raw dA/dLambda samples (with some user-specified frequency)
a standard deviation (or variance) for the accumulated dA/dLambda

This would streamline my RFEP calculations (and simplify the SAFEP tutorial as well).

jhenin commented 3 months ago

Thank you for the good suggestion. I think the best implementation will be for the bias to output dV/dlambda to the colvars.traj file.