[gmx-users] profiles az a function of z
ppirzade at ucalgary.ca
Fri Oct 16 23:43:00 CEST 2009
Well, the main purpose is to average the energy or any desired property
along any desired coordinate axis. simple binning of the box will do the
job, but I was wondering if this can be done in general with gromacs
post simulation tools.
On Fri, 2009-10-16 at 16:05 -0400, Justin A. Lemkul wrote:
> Paymon Pirzadeh wrote:
> > Hello,
> > In a simulation, how is it possible to extract the profiles e.g.
> > potential as a function of z (coordinate axis of box)?
> g_potential can do this for electrostatic potential, but I don't know about
> anything else. I don't think it is a trivial question to decompose the
> potential of the entire system along any axis.
> > Payman
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