Re: Software for molecular electrostatic calculations

From: David Hardy (dhardy_at_ks.uiuc.edu)
Date: Thu Aug 17 2017 - 13:28:19 CDT

The APBS website is http://www.poissonboltzmann.org/ <http://www.poissonboltzmann.org/>

--
David J. Hardy, Ph.D.
Theoretical and Computational Biophysics
Beckman Institute, University of Illinois
dhardy_at_ks.uiuc.edu
http://www.ks.uiuc.edu/~dhardy/
> On Aug 10, 2017, at 10:31 AM, Rabeta Yeasmin <rabetayeasmin_at_gmail.com> wrote:
> 
> Dear Mr. Fiorin,
> 
> I have tried to use their web server. But it is showing -
> 404
> file not found.
> 
> I am wondering how can I use their web server.
> Thanks.
> 
> Rabeta Yeasmin
> 
> On Thu, Aug 10, 2017 at 8:15 AM, Giacomo Fiorin <giacomo.fiorin_at_gmail.com <mailto:giacomo.fiorin_at_gmail.com>> wrote:
> Please read the doc from the APBS website.
> 
> On Wed, Aug 9, 2017 at 5:44 PM, Rabeta Yeasmin <rabetayeasmin_at_gmail.com <mailto:rabetayeasmin_at_gmail.com>> wrote:
> Dear Mr. Fiorin,
> 
> Thanks very much for your correction. I am wondering how can I use APBS. Do I need to install it or I can use web server of it?
> 
> Regards
> Rabeta Yeasmin
> 
> On Wed, Aug 9, 2017 at 2:16 PM, Giacomo Fiorin <giacomo.fiorin_at_gmail.com <mailto:giacomo.fiorin_at_gmail.com>> wrote:
> 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:
> https://en.wikipedia.org/wiki/Hydrophobic_effect <https://en.wikipedia.org/wiki/Hydrophobic_effect>
> because it is not due only to electrostatics.
> 
> Giacomo
> 
> On Wed, Aug 9, 2017 at 2:03 PM, Rabeta Yeasmin <rabetayeasmin_at_gmail.com <mailto:rabetayeasmin_at_gmail.com>> wrote:
> 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
> http://goo.gl/Q3TBQU <http://goo.gl/Q3TBQU>
> https://github.com/giacomofiorin <https://github.com/giacomofiorin>
> 
> 
> 
> 
> -- 
> Giacomo Fiorin
> Associate Professor of Research, Temple University, Philadelphia, PA
> Contractor, National Institutes of Health, Bethesda, MD
> http://goo.gl/Q3TBQU <http://goo.gl/Q3TBQU>
> https://github.com/giacomofiorin <https://github.com/giacomofiorin>
> 

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