Hi,
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
':WAT,Cl*,CIO,Cs+,IB,K*,Li+,MG*,Na+,Rb+,CS,RB,NA,F'.
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
William Lees
Associate Research Fellow
Institute of Structural and Molecular Biology
Birkbeck, University of London
http://shepherd-group.ismb.lon.ac.uk
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Oct 17 2016 - 07:30:02 PDT
