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

2011-11-26 Thread Ramya Parthasarathi
yes exactly thats what I am trying to do.. Thanks a lot for the suggestion Ramya On Sat, Nov 26, 2011 at 7:26 AM, 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

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

2011-11-26 Thread chris . neale
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 constrai

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

2011-11-25 Thread Ramya Parthasarathi
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. Ramya -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/li