Re: Software for molecular electrostatic calculations

From: Giacomo Fiorin (
Date: Wed Aug 09 2017 - 14:16:54 CDT

There are several, but of those I tried APBS has the cleanest user
interface in my opinion. Note that the electrostatic potential will only
measure unscreened charges, but not the hydrophobic effect:
because it is not due only to electrostatics.


On Wed, Aug 9, 2017 at 2:03 PM, Rabeta Yeasmin <>

> Dear NAMD Users,
> I want to calculate molecular electrostatic potential and create a
> electrostatic map showing hydrophobic and hydrophilic part. I believe APBS
> is one of the software which can do this. I am wondering if anyone can
> suggest me any other software like APBS. I have searched on line and found
> some like Delphi Tools, UHBD, PBEQ solver, Avagadro and Jmol. I am not sure
> if they can perform the same thing as APBS. If anyone is familiar which
> these tools, please give me some idea and suggestions.
> Thanks.
> Regrads
> Rabeta Yeasmin

Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD

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