On Sat, Dec 14, 2013 at 7:05 AM, Yanyan ZHU <zhuyanzily.gmail.com> wrote:
> Hi all:
>
> I am a graduate student in Sichuan university from China. I have some
> puzzles as following: I want to calcuate the binding energy of residues
> after calculating the integral binding energy of complex successfully. In
> my input files,x-wat-com.prmtop, x-wat-pro.prmtop ,x-wat-lig.prmtop are the
> prmtop of complex ,receptor and ligand respectively. And in my system , the
> number of atom for complex, receptor and ligand are 4521, 4484 and 37
> respectively. The dielectric constant of the composite solvent in my system
> is 56.97.
>
> My problem is that I can successfully calculate the binding energy
> through the input file of coords.in and binding.in.in. However, I can not
> achieve the calcuation of residues through the input file of coorsd.in and
> resid.in.
>
> I am looking for you replay and will be very grateful for your
> kindhearted.
>
Can you accomplish what you want to do using MMPBSA.py instead? MMPBSA.py
typically receives a little more support on the mailing list.
Good luck,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Sat Dec 14 2013 - 07:00:03 PST
