[AMBER] Post-process calculation of atomic forces

From: SARAH JEANNE LEFAVE <s.lefave.utah.edu>
Date: Sat, 27 Oct 2018 00:00:10 +0000

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

   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,
   gamma_ln=5.0, ioutfm=1,

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Received on Fri Oct 26 2018 - 17:30:02 PDT
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