[gmx-users] Poisson-Boltzmann free energy in gromacs?
Justin A. Lemkul
jalemkul at vt.edu
Sun Jul 17 02:45:55 CEST 2011
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.
> *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
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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Justin A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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