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minimization_heating_and_equilibration_using_gpu


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 · Last modified: 2016/03/07 14:26 by root