Dear Amber users and developers,
Is pmemd.cuda not
able to print dipole values? I am doing a simulation where I want
dipole moment values in output file. The input I am using like
following-
production md
&cntrl
imin = 0,
irest =1,
iwrap =0,
ntx = 5,
ioutfm = 1,
ntb = 1,
cut = 12.0,
ntr = 0,
ntc = 2,
ntf = 2,
tempi = 300.0,
temp0 = 300.0,
ntt = 3,
gamma_ln = 1.0,
nstlim = 500000,
dt = 0.002,
ntpr = 20,
ntwr = 10000,
ntwx = 20
/
&dipoles
RES 1 10048
END
END
I am getting dipole moment values when I run sander, but not when it
is pmemd.cuda.
Your sincerely
Sanjib
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Received on Tue Jan 01 2013 - 04:00:02 PST
