> velocity problems
> heat.in:
> 10ps MD for heating
> &cntrl
> imin = 0, ntb = 0,
> igb = 0, ntpr = 100, ntwx = 100,
> ntt = 3, gamma_ln = 1.0,
> tempi = 0.0, temp0 = 300.0
> nstlim = 100000, dt = 0.001,
> cut = 12.0,
> ioutfm = 1,
> ipol = 1,
> /
> tempi = 0.0, temp0 = 300.0
Maybe if you tried gradual warming? See tutorials for examples.
> md1ns.in:
> 1-ns MD
> &cntrl
> imin = 0, irest = 0, ntx = 1,
> ntb = 0, igb = 0,
> ntt = 3, gamma_ln = 1.0,
> tempi = 300.0, temp0 = 300.0,
> nstlim = 1000000, dt = 0.001,
> ntpr = 250, ntwx = 250, ntwr = 10000,
> cut = 10.0,
> ioutfm = 1,
> ipol = 1,
> /
Also when restarting, irest=1, ntx=5.
Bill
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Received on Thu Feb 03 2011 - 14:00:04 PST
