Re: implicit solvent

From: Michael Grabe (mgrabe_at_itsa.ucsf.edu)
Date: Fri Jun 10 2005 - 11:18:34 CDT

yes, but i don't think that it mimics any of the electrostatic
properties of water.
-michael
On Jun 10, 2005, at 6:28 AM, Marc Q. Ma wrote:

> Hi,
>
> I think when you turn on Langevin to do const temperature simulation
> of protein without explicit water, you were using the implicit solvent
> Langevin dynamics provides, which mimics solute/solvent collision.
>
> Marc
> On Jun 9, 2005, at 10:26 PM, Leonardo Sepulveda Durán wrote:
>
>>
>>
>> As Far as I know, namd do not have an implicit solvent model
>> implemented yet. The closest choice, which have a variety of solvent
>> models (with a variety of performances) is CHARMM, with GBORN, GBMV,
>> GBSW, GBIM, EEF1, SASA and others...but I know, is not for free...
>>
>> Leonardo
>>
>
>
>
>
------------------------------------------------------------------------
--------------------------
Michael Grabe, Ph.D.
Post-doctoral Fellow
Howard Hughes Medical Institute
University of California, San Francisco
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mgrabe_at_itsa.ucsf.edu
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