Recalculating energies

From: John Finke <jfinke_at_chem.ucsd.edu>
Date: Tue 16 Apr 2002 17:45:23 -0700 (PDT)

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




  
Received on Tue Apr 16 2002 - 17:45:23 PDT