AMBER Archive (2002)

Subject: Recalculating energies

From: John Finke (jfinke_at_chem.ucsd.edu)
Date: Tue Apr 16 2002 - 19:45:23 CDT

Is there an easy way to re-calculate energies for configurations from an
md simulation using a new "mutated" parm.top (i.e. Free Energy
Perturbation)?

I tried looking into carnal to compute the new energy values for each
iteration but it only appears to compute mostly structural properties of
the configurations.

John Finke
jfinke_at_ucsd.edu