Hi all,
I was wondering if it was possible to calculate the per-atom forces using the post-processing option with “imin=5”
If so, what needs to be specified in your input file to get this to work. I have been using the following
&cntrl
imin=5, irest=1, ntx=5,
ntpr=10, ntwx=10, ntwr=10,
nstlim=100, dt=0.002, ntt=3,
tempi=298, temp0=298, tautp=2.5, ig=-1,
iwrap=1, ntc=2, ntf=2, ntb=1, ntwf=-1,
ntp=0,
nrespa=1,
ntxo=2,
gamma_ln=5.0, ioutfm=1,
/
thanks!
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Received on Fri Oct 26 2018 - 17:30:02 PDT
