Hi everyone, I use umbrella sample and g_wham to get potential of mean force. However, I also want to compute the mean force. How can I deal with this? Can I get it through calculating the average of data in pullf.xvg file?
Thanks in advance. Wende ------------------ ;spring point is equal to ref_group0+pull_init+time*pull_rate*pull_vec， pull = Umbrella ;umbrella,constraint pull_geometry = Distance ;distance ,direction,cylinder,position pull_dim = Y Y Y pull_group0 = DEN1 pull_group1 = DEN2 pull_nstxout = 500 pull_nstfout = 50 pull_init1 = 5.7 pull_k1 = 1000 ------------------- # This file was created Thu Feb 4 00:51:24 2010 # by the following command: # mdrun_mpi -rdd 1.4 -s npt.tpr -c npt.gro # # mdrun_mpi is part of G R O M A C S: # # Groningen Machine for Chemical Simulation # @ title "Pull force" @ xaxis label "Time (ps)" @ yaxis label "Force (kJ/mol/nm)" @TYPE xy 0.0000 -28.8555 1.6000 -19.2897 3.2000 -18.59 4.8000 -20.7866 6.4000 -26.1605 8.0000 -42.8572 9.6000 -50.7524 11.2000 -73.9647 12.8000 -74.2521 14.4000 -102.284 16.0000 -96.5184 -- wende
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