From: jostmey . (jostmey_at_gmail.com)
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
(http://www.ks.uiuc.edu/Research/vmd/plugins/mutator/). 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.
Thanks!
- Jared
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