[AMBER] Small bug in MMPBSA/input_parser.py

From: William Lees <william.lees.org.uk>
Date: Mon, 17 Oct 2016 15:17:34 +0100


Just a note of a small issue I found that you might like to fix.

The Amber 15 manual says on p626 that the default mask for stripping
solvated co-ordinate files is "WAT:CL:CIO:CS:IB:K:LI:MG:NA:RB", but the
actual mask in input_parser./py (from the latest downloadable version of
AmberTools) is

The particular issue that I found is that CL is not included in
input_parser.py's list, but it looks to me as though LI is missing as well.

All the best


William Lees
Associate Research Fellow
Institute of Structural and Molecular Biology
Birkbeck, University of London

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Received on Mon Oct 17 2016 - 07:30:02 PDT
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