Hi,
You don't have to modify the script to set nonlin=1. You can use the option
"-use-mdins" see the manual for details. Hope that helps
On Tue, Jul 19, 2011 at 1:03 PM, Wei Huang <whuang.cct.lsu.edu> wrote:
> Dear Amber users,
>
> It is not clear to me how I can set the parameter in the input file for
> MMPBSA.py to calculate the pb part using nonlinear PB equation via APBS (set
> nonlin=1 in _MMPBSA_pb.mdin file). Could you let me know how I can achieve
> that? If it is needed to modified the script, could you point out which part
> of the script should I change? Thanks a lot!
>
> Best,
> Wei
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
T. Dwight McGee Jr.
Quantum Theory Project
University of Florida
Graduate Student
dwight.mcgee.gmail.com
"Problems cannot be solved at the same level of awareness that created
them."
Albert Einstein
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jul 19 2011 - 11:00:04 PDT
