Hi,
Unfortunately energy decomposition can only be done with GB or PB.
On Wed, May 9, 2012 at 4:30 PM, Lucas A. Defelipe <ldefelipe.gmail.com>wrote:
> Hi,
> I am trying to use RISM to obtain per residue energy decomposition
> using MMPBSA.MPI and MMPBSA in amber11 but all that I obtain is an empty
> "FINAL_DECOMP_MMPBSA.dat", I paste below the input file I use to run the
> analysis. Thanks in advance.
>
> &general
> startframe=1, endframe=100, verbose=2, entropy=0, netcdf=1,
> /
> &rism
> polardecomp=1, thermo="gf",
> /
> &decomp
> idecomp=1, print_res="23",
> dec_verbose=1,
> /
>
> Kind regards,
> Lic. Lucas A. Defelipe
> Laboratorio de Bioinformática Estructural - QB6
> Departamento de Química Biológica, FCEyN - UBA e INQUIMAE-CONICET
> 4to. piso Ciudad Universitaria Pabellón II
> Int. Guiraldes 2620 C1428EHA
> Ciudad Autónoma de Buenos Aires, Argentina
> Tel: +54 11 4576 3300 int 205
> http://bioinf.qb.fcen.uba.ar
> _______________________________________________
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>
--
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
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Received on Wed May 09 2012 - 14:00:04 PDT
