Hello everyone,
The DMSO parameters (compatible with 99sb) from Thomas Fox and Peter A.
Kollman (J. Phys. Chem. B., 1998, 102, 8070-8079) give a flexible solvent
model, unlike TIP3P water that settles bond length and angle. So I wonder
if this will require much more computational power compared with doing the
same MD simulation in TIP3P water.
If so, does anyone know other sets of DMSO parameters that perform well?
Thanks,
Yun
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Received on Tue Jun 05 2012 - 15:30:04 PDT
