The easiest way to run 3D-RISM (and get the solvation free energy) is
with rism3d.snglpnt. The solvation free energy is always computed with
a range of other thermodynamic data and output in a table. The row
starting with 'rism_exchem' gives the total excess chemical potential of
solvation (solvation free energy) in the first column. The remaining
columns give contributions from the various components of your solvent.
A key for this table is printed at the top of your run.
This is computed from a single solution to the 3D-RISM equation, which
is described in the AmberTools manual (Section 9.1.2). You can further
decompose the solvation free energy into polar and non-polar
contributions using the --polarDecomp flag.
Tyler
On 04/19/2013 04:36 PM, Abhishek Mukhopadhyay wrote:
> Hi,
> Is there a direct way to compute free energy of hydration using 3D-RISM? If
> not, do I need to do Thermodynamic integration? Please help.
>
> Thanks,
> A.M
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>
--
________________________________________________________________
Tyler Luchko
Postdoctoral Associate
Case Group
BioMaPS Institute
Rutgers University
Piscataway, New Jersey
tluchko.rutgers.edu
848-445-5239
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Received on Fri Apr 19 2013 - 14:30:02 PDT
