AMBER Archive (2005)

Subject: Re: AMBER: Cluster - input files

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Mon Nov 28 2005 - 15:51:04 CST

Leap adds clearance for vdw at the box edges so that you don't
get atom centers too close. Plep based the box on atom centers
alone, so there was always a hot area at the box boundary, with
more problems minimizing and warming.

Bill
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