AMBER Archive (2005)

Subject: Re: AMBER: constant pressure vs. constant volume heating

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Tue Nov 29 2005 - 13:51:12 CST

> Could somebody explain in few
> words why it is recommended to do the heating step at constant volume?

One reason could be that the waters are added by superposition
of multiple copies of a small box of 216 waters, which gives
an unnatural periodic structure, plus there are voids and possibly
close contacts based on the criteria for subtracting overlapped
waters. In such a situation, allowing the solvent to move before
the box shrinks might allow faster disordering of the water
structure and easier clearing of any tight contacts.

Bill
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