I'm running a simulation on a system in a vacuum that sadly needs to have a
net charge. This means the normal PMEMD isn't possible. There is a
modification of the GB implicit solvent model, igb=6 that is said to do
exactly this, but unfortunately it isn't currently implemented on the GPU.
I'm wondering if anyone has thoughts on how bad it would be to simply do
normal GB (igb=1 or 5 for instance), but set the external dielectric to
1.0?
~Aron
--
Aron Broom M.Sc
PhD Student
Department of Chemistry
University of Waterloo
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Received on Tue Feb 21 2012 - 07:00:02 PST
