Do you mean that you do constrained position simulations and want to
know how to process the force? If so, read about thermodynamic
integration (TI). I mostly work with US and position restraints, but
for absolute constraints I believe that you should take the average
force at each constrained position and do a trapezoidal integration of
the mean force. Surely somebody has written a paper on this that you
can read.
Chris.
-- original message --
Hi
I do constrained force simulations and i have the pullf.xvg and pullx.xvg
files.. I want to know how to calculate the force for each simulation and i
how to integrate the forces.. can some one help me.
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