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

[Justin A. Lemkul]

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 <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
> 
> -- ========================================
> 
> 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

========================================