Subject: Summary - VDW Collapse

From: [email-masked] (Pieter Stouten)
Date: Fri, 23 Sep 1994 16:06:14 -0500

The summary of responses about "van der Waals" collapse that Edward Hodgkin
<[email-masked]> posted was very interesting. I may have
overlooked it in the responses, but was wondering if anybody had suggested
that the shrinking effect maybe be due partially to charged interactions in
the absence of solvent rather than van der Waals collapse. With different
GROMOS charge sets (one with net residue charges intended for simulations
in explicit water, one with neutral residues for vacuum simulations) I
noticed a more pronounced skrinking effect with the charged set. Anybody
care to comment ?

Cheers, Pieter.

Pieter Stouten, Senior Research Scientist    ||
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