Hi,
I am simulating a small organic molecule, monoethanolamine, solvated in
explicit solvent. To describe monoethanolamine I chose the GAFF force
field, which I understand is standard for organic molecules. My question
is whether there is a standard water model to use in conjunction with GAFF.
I have seen TIP3P + GAFF tested in the literature for biomembranes, with
generally good results.
Has GAFF been tested with any particular water models?
Thanks in advance for any insight.
Andy
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Received on Sun Mar 04 2012 - 12:30:02 PST
