[gmx-users] shell dynamics

qiao rui ruiqiao at glsn12.ews.uiuc.edu
Sat Feb 14 06:19:00 CET 2004

Hi, gromacs-ers:

	I am trying to reproduce David's paper on SW water (polarizable).
However, I am a bit confused on the procedure.
	The paper says
	1. perform "minization of shell particle position",
	2. a further simulation was performed using LP model.

	I am using Gromacs 3.0.5, it seems that for (1) I should use
xmdrun, and for (2) I should use mdrun. Is this right? Also, during my
simulation, the temperature of the system increase dramatically (>5K/1ps).

	Has anyone here have similar experience?


Rui Qiao
Research Assistant
Beckman Institute, UIUC

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