RE: Parameter Optimization Advice

From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Fri Mar 01 2019 - 13:54:23 CST

I would deviate as little as possible from published procedures. You'll have your work cut out for you just getting water to behave ok and to play with the different knobs FFTK gives you. One thing I noticed in my travails to get different compounds parameterized, is that FFTK can give you some very wide bands on your restraints. One useful sanity check is to see how they deviate from CGenFF, and if they deviate by alot (0.1 charge units), figure out why, as sometimes CGenFF's model compounds are missing something essential (like adjacent electron donating/withdrawing groups on aromatic rings)--_000_BYAPR09MB2584EF8D41139656BEDB2ED3E4760BYAPR09MB2584namp_--

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