Re: regarding implicit solvent models

From: Chris Harrison (char_at_ks.uiuc.edu)
Date: Sun Apr 05 2009 - 02:57:40 CDT

Ramya,

At present there is unfortunately not an implicit solvent model implemented in NAMD. As indicated on the list, there was some earlier work involving APBS. If you are interested in that, David Tannor in our group may be able to point you in the right direction. Realizing their importance to some specific methods like constant-pH simulations, there is an effort to include one in a future release; however there will unfortunately not be one ready for the upcoming 2.7 release.

C.

--
Chris Harrison, Ph.D.
Theoretical and Computational Biophysics Group
NIH Resource for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave., Urbana, IL 61801
char_at_ks.uiuc.edu                          Voice: 217-244-1733
http://www.ks.uiuc.edu/~char              Fax:   217-244-6078
ramya narasimhan <ramya_jln_at_yahoo.co.in> writes:
> Date: Fri, 3 Apr 2009 12:29:57 +0530 (IST)
> From: ramya narasimhan <ramya_jln_at_yahoo.co.in>
> To: namd-l_at_ks.uiuc.edu
> Subject: namd-l: regarding implicit solvent models
> Return-Path: char_at_halifax.ks.uiuc.edu
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> 
> Hi All,
>           Is there any implicit solvent model included in NAMD program?
> 
> Ramya.L.
> 
> 
> 
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