error message in free energy pert.

From: OMAR NABEEL ALY DEMERDASH (ondemerdash_at_wisc.edu)
Date: Sun Nov 26 2006 - 23:36:23 CST

Hello,
I am a novice to the free energy perturbation method. I have a system in which I gradually turn off the charges of a particular
residue. I get the following error message:

ERROR: Margin is too small for 252 atoms during timestep 1.
ERROR: Incorrect nonbonded forces and energies may be calculated!

I have both increased the pairlistdist and margin, as the User's Guide suggests. I have also attached my configuration file.

Thanks in advance!

Omar Demerdash


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