> &cntrl
> imin = 0,
> irest = 0,
> ntx = 1,
> ntb = 1,
> cut = 10.0,
> ntr = 1,
> ntc = 2,
> ntf = 2,
> tempi = 0.0,
> temp0 = 300.0,
> ntt = 3,
> gamma_ln = 1.0,
> nstlim = 10000, dt = 0.002
> ntpr = 50, ntwx = 100, ntwr = 1000
> /
> Hold the graphite fixed
> 10.0
> RES 1 120
> END
> END
You are warming the waters rapidly from 0 to 300K - you could
try warming slower.
Bill
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Received on Wed Oct 20 2010 - 10:30:04 PDT
