Hi,
That should work; your output trajectory should be NetCDF combined
coordinates/forces.
Note: I don't think ntwx etc work for post processing the same way
they do for regular MD - it's either off (ntw? = 0) or on (ntw? > 0).
-Dan
On Fri, Oct 26, 2018 at 8:00 PM SARAH JEANNE LEFAVE <s.lefave.utah.edu> wrote:
>
> 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!
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Oct 30 2018 - 08:30:03 PDT
