Temperature

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

• Next message: Edward Patrick Obrien: "Re: Temperature"
• Previous message: Jérôme Hénin: "Re: DPPC"
• Next in thread: Edward Patrick Obrien: "Re: Temperature"
• Reply: Edward Patrick Obrien: "Re: Temperature"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

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?

Ray

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

• Next message: Edward Patrick Obrien: "Re: Temperature"
• Previous message: Jérôme Hénin: "Re: DPPC"
• Next in thread: Edward Patrick Obrien: "Re: Temperature"
• Reply: Edward Patrick Obrien: "Re: Temperature"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:37:50 CST