Re: WSN: Constant pressure (fwd)

• To: Water Science Network <water@gibbs.oit.unc.edu>
• Subject: Re: WSN: Constant pressure (fwd)
• From: Water Science Network Administrator <wsn-adm@mmlds1.pha.unc.edu>
• Date: Wed, 20 Apr 1994 11:46:13 -0400 (EDT)

Sender: stoutepf@chemsci1.es.dupont.com (Pieter Stouten)
Subject: Re: WSN: Constant pressure

Johan Postma wrote:

>i have had no experience with the TIP3P potential.. but did extensive
>simulations with the SPC water potential (>25 PS) and did not obsereve
>this behaviour. We saw a more oscilating behaviour of the volume but did
>not analyze this further. Are you sure the temperature etc.. is correct.??
>
For what it is worth, I ran SPC (NOT SPC/E) water with GROMOS for 140 ps
and observed an average density that was about 4% lower than the
experimental density (0.953 for the simulations versus the experimental
value of 0.996).
I did not see any significant oscillations.

As I mentioned to Jay Banks (the original poster) in a private mail,
pressure (and volume at constant pressure) resulting from simulations
depends heavily on:
- the method of pressure calculation (literature)
- the number of molecules in the box (related to the cut-off radius)
- the cut-off radius (literature)
- the time step (our work)

Cheers, Pieter.


Pieter Stouten, Senior Research Scientist    ||
Computer Aided Drug Design Group             ||
The Du Pont Merck Pharmaceutical Company     ||    Adventures get spoiled
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