From: snoze pa <snoze.pa.gmail.com>
Date: Tue, 21 Mar 2006 16:58:25 -0500
Hi, I am trying to heat my system from 0 to 100. my minimixation steps
are working fine as shown in fig1 but the heating is distorting the
water box though protein remains stable. Anything wrong with my
simulation steps. Here is the script i am trying
imin = 0,
irest = 0,
ntx = 1, ntb = 1, cut = 10,
ibelly = 0, ntr = 1, ntc = 2, ntf = 2, tol = 0.00001,
ntt = 3, tempi = 0.0, temp0 = 100.0, tautp = 1.0,
scnb = 2.0, dielc = 1, scee = 1.2,
gamma_ln = 1.0, pres0 = 1.0,
nstlim = 100000, dt = 0.002,
ntwe = 500, ntwx = 500, ntwv = 500, ntpr = 500,
RESTRAINT_WT = 1.0,
thanks in advance
snoze.
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Received on Sun Mar 26 2006 - 06:10:11 PST
