From: Raymond C. Fort Jr. (rcfort_at_maine.edu)
Date: Mon Aug 30 2004 - 12:47:07 CDT

We are running a simulation with the temperature set to 310 K in the NPT
regime. After about 500 ps, the system apparently reaches equilibrium,
with the backbone rmsd and the temperature from the Maxwell-Boltzman
analysis both becoming constant. However, the temperature from M-B comes
out 190 K.

Clearly, we're doing something wrong. Any suggestions?


Professor Ray Fort Jr. rcfort_at_maine.edu
Department of Chemistry chemistry.umeche.maine.edu/fort.html
University of Maine Voice: (207)-581-1180
Orono, ME 04469 FAX: (207)-581-1191

Computer modeling of organic and biomolecules; chemistry of lignin
and cellulose

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