From: Chris Harrison (char_at_ks.uiuc.edu)
Date: Thu Jan 22 2009 - 11:36:35 CST
It should be the force at that time t where the center of pulling is at
coords x, y, z.
C.
-- Chris Harrison, Ph.D. Theoretical and Computational Biophysics Group NIH Resource for Macromolecular Modeling and Bioinformatics Beckman Institute for Advanced Science and Technology University of Illinois, 405 N. Mathews Ave., Urbana, IL 61801 char_at_ks.uiuc.edu Voice: 217-244-1733 http://www.ks.uiuc.edu/~char Fax: 217-244-6078 On Thu, Jan 15, 2009 at 4:50 PM, Dmitry Lupyan <dmitry.lupyan_at_mssm.edu>wrote: > Hello namd-l, > > When i set "SMDOutputFreq 10" the output gives me this: > > SMD 10 5.72176 -3.38898 -0.00505686 -0 -0 -29.0444 > SMD 20 5.72647 -3.39013 -0.0134716 -0 -0 -23.1006 > SMD 30 5.70791 -3.44771 -0.0340012 -0 -0 -8.73964 > SMD 40 5.68444 -3.47025 -0.0349437 -0 -0 -7.98754 > SMD 50 5.6734 -3.48958 -0.0478025 0 0 1.04392 > SMD 60 5.67285 -3.52725 -0.010169 -0 -0 -25.0062 > SMD 70 5.68524 -3.517 0.0260181 -0 -0 -50.0513 > SMD 80 5.67241 -3.53038 0.0340123 -0 -0 -55.5083 > SMD 90 5.68427 -3.55666 0.0417895 -0 -0 -60.8146 > SMD 100 5.70028 -3.52214 0.0322488 -0 -0 -54.0885 > > the force in this output is the instantaneous force at step > 10,20,30,etc... or the average of the 10 steps? > > thanks > -dima > > -- Chris Harrison, Ph.D. Theoretical and Computational Biophysics Group NIH Resource for Macromolecular Modeling and Bioinformatics Beckman Institute for Advanced Science and Technology University of Illinois, 405 N. Mathews Ave., Urbana, IL 61801 char_at_ks.uiuc.edu Voice: 217-244-1733 http://www.ks.uiuc.edu/~char Fax: 217-244-6078
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