Re: Selectively turning off electrostatic interactions

From: Jerome Henin (heninj_at_gmail.com)
Date: Wed Mar 11 2009 - 13:38:28 CDT

Hi guys,

I think you could get the same result using the alchemical FEP module
from CVS, but that might come at an additional cost.

Jerome

On Wed, Mar 11, 2009 at 1:47 PM, govardhan reddy <greddy1_at_umd.edu> wrote:
> Hello,
> I have access to a linux cluster (dual core xeon processors) and mac (intel)
> machines.
> Can please provide me the source, I can compile it. Binaries will also work
> if you have compiled it for the above mentioned platforms.
> Thanks
> Reddy
>
> On Mar 11, 2009, at 1:07 PM, JC Gumbart wrote:
>
>> 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
>>>
>>
>
> ***************************************************
> Govardhan Reddy
> Research Associate
> Institute for Physical Science and Technology
> University of Maryland-College Park
> College Park, MD - 20742
> Phone: +1-301-405-4822
> Fax: +1-301-314-9404
>
>

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