#compchem and #drugdiscovery people - do you have any good references for where quantum chemistry actually makes a big difference or could make a big difference in the drug discovery process?
To my understanding - often, the sampling error is much bigger than the electronic error when using FFs.
To my understanding - often, the sampling error is much bigger than the electronic error when using FFs.
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One of the reasons I have been asking is this year's Gordon Bell price where they showed some impressive plots with MP2 potentials (but only on small systems if I got that right).
Great talk in Atlanta, btw.