a question about simulation at high temperature

From: Xiaoqin Huang <xiaoqin.csit.fsu.edu>
Date: Thu, 20 Mar 2003 12:24:18 -0500

Subject: a question about simulation at high temperature
Date: Thu, 20 Mar 2003
From: Xiaoqin Huang <xiaoqin.csit.fsu.edu>
To: amber.heimdal.ucsf.edu

Hi, Dear AMBER Users,
Would you like to give some suggestions about the MD running at high
temperature such as T=600K?
When I set the temperature of simulation step by step (about 10 ps) from 100K
to 300 K to 600K, it breaks down after about 15ps, it complains:
"EWALD BOMB in subroutine ewald_list
volume of ucell too big, too many subcells
list grid memory needs to be reallocated, restart sander"

what should I do to deal with this problem, is it just because the properties
of water molecules become abnormal? or the too low density of the system?
thank you very much!

Dr. Xiaoqin Huang
School of Computation Science and Information Technology
Florida State University
Tallahassee, FL32306
U. S. A.
Tel:  850-644-5792(O), 850-841-7716(H)
Fax: 850-644-0098
E-mail: xiaoqin.csit.fsu.edu, http://www.csit.fsu.edu
Received on Thu Mar 20 2003 - 22:53:01 PST
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