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