FEP error "atoms moving too fast"

From: jz7_at_duke.edu
Date: Sun Jun 04 2006 - 10:39:37 CDT

Dear all,

I was running FEP calculation for a system about 50000 atoms
(inclusing protein, DNA, cofactor, ions, and water). However, the
calculation didn't even go through the first lambda change step (I set
the change for each step to be 0.01). The error message I got is
something about "atoms moving too fast" and after some iterations the
energy change goes to inffinity. Is it because the change of
lambda for each step is still too large for my system or something is
wrong with the setup of the calculation? How should I check it?

Thanks a lot!

Jeny

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:19:31 CST