[gmx-users] Print out force field contributions in Gromacs
Mark.Abraham at anu.edu.au
Tue Oct 17 18:04:55 CEST 2006
Ugo Cosentino wrote:
> I want to import in Gromacs a force field I implemented for lanthanide
> To test this force field in Gromacs with my previous results, I need to
> print out at the cycle zero of energy minimization all the stretching,
> bending etc contributions and parameters. I think an output like:
> bond 1-2 kstr=x.xx b0=y.yy Estr=z.zz
> bond 2-3 kstr=a.aa b0=b.bb Estr=c.cc
> and so on.
> Is it possble?
I think not. You should construct simple test cases, and verify the
totals of Bond energy and the like in either the .log file, or (for more
accuracy) using g_energy on the .edr file.
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