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