[gmx-users] coulomb energies
luttmann at stanford.edu
Fri Apr 22 17:51:35 CEST 2005
if I set the coulombtype to user and supply a table.xvg, which contains only
zeros, I would have expected to turn off the coulomb interactions.
But the coulomb-SR stays at some small value -27 or -48 (version 3.1.4 and
3.2.1 respectively) as the value is on the order of -11000 if I use the
cut-off. Furthermore I get several LINCS Warning upon turning off the coulomb
Any suggestions where this coulomb energy and the "instability" comes from?
Stanford University, Stanford, CA, USA
Folding at home - distributed computing
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