AMBER Archive (2006)

Subject: Re: AMBER: a quetion

From: Mingfeng Yang (mfyang_at_gmail.com)
Date: Mon Apr 24 2006 - 08:07:30 CDT

On Monday 24 April 2006 07:17, german wrote:
> Dear amber users,
>
> I had a problem with my e-mail and so I am repeating the following
> questtion,
>
> I'd like to know if anyone knows, how the PME works..I have a technical
> question regarding PME...
> Is the value of CUT the cut off value only for VdW forces in the direct
> (r) space? and are only the electrostatic forces (EF) treating in the k
> space? or are VdW and EF cutoff in the r space and some contribution of
> the EF is considered in the k space?
PME is a special method to treat the long-range electrostatic interactions and
the cutoff is for short-range VdW interactions. A detailed description of PME
method can be found in Andrew Leach's <Molecular Modeling> book.

Other people please correct me if what I said is not right.

>
> Thanks in advance...
>
> German...

Best,
Mingfeng
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