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minimization_heating_and_equilibration_using_gpu

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minimization_heating_and_equilibration_using_gpu [2016/03/07 14:26] (current)
root created
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 +\\
 +**min1.in**\\
 +''​All-hydrogens minimization using GPU''​\\
 +''​ &​cntrl''​\\
 +''​ ntx = 1, ntrx = 1,''​\\
 +''​ ntpr = 500,​igb=0,''​\\
 +''​ ntf = 1, ntb = 1,''​\\
 +''​ nsnb = 10,''​\\
 +''​ imin = 1, maxcyc = 50000, ncyc = 5000,''​\\
 +''​ ntmin = 1, dx0 = 0.1, drms = 0.0001,''​\\
 +''​ ntp = 0, ntc = 1,​cut=9.,''​\\
 +''​ ntr = 1, restraint_wt=20.,​ restraintmask='​!@H=',''​\\
 +''​ &​end''​\\
 +
 +\\
 +**min2.in**\\
 +''​Waters + counterions minimization using GPU''​\\
 +''​ &​cntrl''​\\
 +''​ ntx = 1, ntrx = 1,''​\\
 +''​ ntpr = 500,​igb=0,''​\\
 +''​ ntf = 1, ntb = 1,''​\\
 +''​ nsnb = 10,''​\\
 +''​ imin = 1, maxcyc = 50000, ncyc = 5000,''​\\
 +''​ ntmin = 1, dx0 = 0.1, drms = 0.0001,''​\\
 +''​ ntp = 0, ntc = 1,​cut=9.,''​\\
 +''​ ntr=1, restraint_wt=20.,​ restraintmask=':​1-2040',​\\
 +''​ &​end''​\\
  
minimization_heating_and_equilibration_using_gpu.txt ยท Last modified: 2016/03/07 14:26 by root