[gmx-users] Poisson-Boltzmann free energy in gromacs?
msanku65 at yahoo.com
Sun Jul 17 02:44:10 CEST 2011
I thought since the implicit solvent model has been invoked recently, there
might be some features for PB calculation as well.
From: Justin A. Lemkul <jalemkul at vt.edu>
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Sat, July 16, 2011 7:35:43 PM
Subject: Re: [gmx-users] Poisson-Boltzmann free energy in gromacs?
Sanku M wrote:
> 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 A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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