[gmx-users] calculating the pmf in constrained force simulations
ramya.sarati at gmail.com
Sat Nov 26 18:17:40 CET 2011
yes exactly thats what I am trying to do.. Thanks a lot for the suggestion
On Sat, Nov 26, 2011 at 7:26 AM, <chris.neale at utoronto.ca> wrote:
> 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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