[gmx-users] Poisson-Boltzmann free energy in gromacs?

Sanku M 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:
> 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 A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080

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