Alchemical FEP calculation involving glycine

From: jostmey . (
Date: Mon Mar 09 2015 - 23:58:31 CDT

Dr. Chipot,

The page on the mutator plugin warns users about carrying out
alchemical FEP calculations involving glycine
( Why does this
warning exists? Is it because glycine tends to break protein secondary
structure or is it because there will exists duplicate parameters that
will throw off the calculation.


- Jared

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