[gmx-users] calculating the pmf in constrained force simulations

chris.neale at utoronto.ca chris.neale at utoronto.ca
Sat Nov 26 14:26:22 CET 2011

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.


-- original message --

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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