Sanku M wrote:
I thought since the implicit solvent model has been invoked recently,
there might be some features for PB calculation as well.
You can get GB polarization energies with the implicit solvent code, but not PB,
as far as I am aware. If there are undocumented features, perhaps one of the
developers can comment. But given the lack of any documentation on the matter,
I would conclude that direct PB calculations cannot be done at present.
-Justin
------------------------------------------------------------------------
*From:* Justin A. Lemkul <jalem...@vt.edu>
*To:* Discussion list for GROMACS users <gmx-users@gromacs.org>
*Sent:* Sat, July 16, 2011 7:35:43 PM
*Subject:* Re: [gmx-users] Poisson-Boltzmann free energy in gromacs?
Sanku M wrote:
> Hi,
> I was wondering whether, in gromacs, there is any way of
calculating the electrostatic free energy using poisson Boltzmann equation.
There is no mention of such a feature in the manual, so I would suspect
the answer is no.
-Justin
-- ========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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