Hi,
I was wondering if there is a specific flag in the input file to write the
force values into the output. I have trajectories from MD generated using
the following input
&cntrl
imin = 0,
irest = 1,
ntx = 5,
ioutfm = 1,
nstlim = 10000000,
dt = 0.002,
ntt = 3,
gamma_ln = 2.0,
ig = -1,
tempi = 298.0,
temp0 = 298.0,
ntp = 1,
ntb = 2,
ntc = 2,
ntf = 2,
cut = 12,
ntwr = 500,
ntpr = 500,
ntwx = 500,
ntwe = 500,
iwrap = 1,
ntr = 0,
/
$ewald
running it with the following command:
$AMBERHOME/bin/pmemd.cuda -O -i md_run02.inp -o md_run02.out -p
../02.add_water/water_modified.prmtop -c md_run01.rst -r md_run02.rst -x
md_run02.mdcrd -ref md_run01.rst
Since I didn't specify anywhere for the force output, I was wondering if
there is a way to calculate or extract somehow the force values.
Thank you
Yuliana
--
Yuliana Bosken
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Received on Sat Apr 28 2018 - 02:00:03 PDT
