Re: 2 molecule pair interactions

From: Ben Chern (futuredream.1_at_gmail.com)
Date: Wed Apr 16 2008 - 23:49:33 CDT

hello,
I want to know how I can compute the electrostatics between any two atoms.
Is there any script that can do the computation?
Thank you in advance.

On Thu, Apr 17, 2008 at 6:11 AM, Peter Freddolino <petefred_at_ks.uiuc.edu>
wrote:

> Arturas,
> PME is a method for calculating full (ie, not subject to cutoff)
> electrostatics, so if you use PME you should have electrostatic interactions
> regardless of distance. You may want to read up on this method...
> Peter
>
>
> Arturas Ziemys wrote:
>
> > Hi,
> >
> > I calculated pair interactions between2 protein in solution, where the
> > distance varies up to 70 A between proteins. In my simulation I used PME and
> > cutoff 10. I assume at long distances protein A should not feel protein B,
> > because of cutoffs. Why I have non-vanishing interaction energies in long
> > distances ?
> >
> >
>

-- 
Ben

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