Yes. See the 'idecomp' flag in the manual. You can also use MMPBSA.py to
help streamline the decomposition free energy calculations in Amber 12.
-Bill
On Wed, May 8, 2013 at 11:23 PM, 赵媛 <zhaoyuanchem.stu.xmu.edu.cn> wrote:
>
>
> Dear AMBER users:
>
> I obtained mdcrd by PMEMD, can it be used in calculating free energy
> decomposition (in amber 12)?
>
> --
>
>
> Thanks for your attention!
> Best wishes !
> ================================================
> Yuan Zhao
> State Key Lab for Phys. Chem. of Solid Surf.
> & Dept. of Chem.
> Xiamen University, Xiamen 361005, CHINA
> Email: zhaoyuanchem.stu.xmu.edu.cn
> ================================================
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-846-1633
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri May 10 2013 - 21:30:02 PDT
