hi William
thank you for your report.
"CL" was updated in AmberTools16: http://ambermd.org/AmberTools16-get.html
strip_mask = ':WAT,Cl*,CIO,Cs+,IB,K*,Li+,MG*,Na+,Rb+,CS,RB,NA,F,CL' (line
478)
.mmpbsa_py devs: still missing LI though.
cheers
Hai
On Mon, Oct 17, 2016 at 10:17 AM, William Lees <william.lees.org.uk> wrote:
> 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
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Oct 17 2016 - 13:30:02 PDT
