Hello,
I am getting a Bad atom type error in MMPBSA
When I am trying to include a K+ in the ligand, which is charged.
I found this recommended fix in the amber archive:
http://archive.ambermd.org/201502/0363.html#start
I'm trying to run MMPBSA.py.MPI on a local cluster, and my system contains
> a K+ that I've added into mdread.F90 as this entry-
>
> else if (atype == 'K+') then
> ! K+ ionic radius is 152 pm to 1.52 angstroms
> ! See archive.ambermd.org/201101/0220.html for more info
> x(L165-1+i) = 1.52d0 + 1.4d0
but it’s from 2015 and when I look for the program mdread.F90, I cannot find it.
Could someone help with identifying how to fix this in amber24.
Thanks
Roman Osman
Professor
Department of Pharmacological Sciences
Icahn School of Medicine at Mount Sinai
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Nov 20 2024 - 07:30:04 PST
