[AMBER] valiine chirality inversion

From: Thomas Pochapsky <pochapsk.brandeis.edu>
Date: Thu, 19 Jan 2017 08:52:10 -0500

Hi, I found that two valines in my structure (the result of solvated
RDC-restrained dynamics w/ AMBER 14), have inverted chirality; checking
the AMBER archives, I see that this can happen when a crystal structure
is protonated by Leap during hydrogen builds and subsequent minimization.

I presume I can use ParmEd to fix this, but I am not sure how to go
about it. What do I need to change, specifically?


Tom Pochapsky

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Received on Thu Jan 19 2017 - 06:00:02 PST
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