Re: Selectively turning off electrostatic interactions

From: JC Gumbart (
Date: Wed Mar 11 2009 - 12:07:03 CDT

What platform are you running on? If you can compile from source, I
can provide you with a hacked version of NAMD I made over a year ago
to do precisely that.

On Mar 11, 2009, at 11:36 AM, govardhan reddy wrote:

> Hello all,
> I have a protein solvated in water. I just want to turn off protein-
> water electrostatic interactions but keep the protein-protein and
> water-water electrostatic interactions intact. If anybody has
> performed such kind of calculations in NAMD or in any other package
> before, I will be grateful if you can provide me any input.
> Thanks
> Greddy

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