&cntrl
imin = 0, nstlim = 1000000, dt = 0.002,
irest = 1, ntx = 5, ig = -1,
tempi = 300.0, temp0 = 300.0,
ntc = 2, ntf = 1, tol = 0.00001,
taup = 1,
ntwx = 10000, ntwe = 0, ntwr = 1000, ntpr = 1000,
cut = 10.0, iwrap = 1,
ntt =3, ntb = 2, ntp = 1, gamma_ln=1.0,
nscm = 0,
ntr=1, restraintmask=':287', restraint_wt=100,
icfe = 1, clambda = 0.08198, ifsc=1,
timask1=':C3N',timask2='',
Any suggestions on what should be the taup value set to ? I know the default is one but do we need to play with it.
In one tutorial I found it to be set at 0.5, is it not too stringent for pressure relaxation?
Thanks
Debarati
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Received on Thu Dec 05 2019 - 15:00:02 PST
