Dear Amberians:
I have solvated the molecule and generated topological and coordinate file.
System has density 0.6g/cm3. I want to increase it density to 1g/cm3 to
compress
volume for 5ps. Just able to increase 0.7 from 0.6. I am using the following
parameters.
&cntrl
imin = 0, irest = 0, ntx = 1,
ntt = 3, gamma_ln = 3.0,
tempi = 0.0, temp0 = 100.0,
ntb = 2, ntp = 1,
ntc = 2, ntf = 2,
ntr = 0,
nrespa = 1,
dt = 0.001, nstlim = 5000,
ntpr = 500, ntwr = 500, ntwx = 500
&end
Thanking you,
Shubhra
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Received on Mon Aug 02 2010 - 02:30:08 PDT
