Hi,
In my equlibriation step( see input file below), I get *****energies when my dt = 0.002 or dt=0.001, but when I do dt =0.0005, things work smoothly.
Is there any issues I may be encountering with such a small time step, except the fact my simulations will take longer.
In my minimization, and heating input files dt =0.001 works fine.
Thanks
&cntrl
imin = 0, nstlim = 5000000, dt = 0.0005,
irest = 1, ntx = 5, ig = -1,
tempi = 300.0, temp0 = 300.0,
ntc = 2, ntf = 1, tol = 0.00001,
taup =1,
ntwx = 1, ntwe = 0, ntwr = 1, ntpr = 1,
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 = 0.5, ifsc=1,
timask1=':C3N',timask2='',
scmask1=':C3N', scmask2=''
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Received on Sun Dec 08 2019 - 07:00:04 PST
