AMBER Archive (2003)

Subject: a question about simulation at high temperature

From: Xiaoqin Huang (xiaoqin_at_csit.fsu.edu)
Date: Thu Mar 20 2003 - 11:24:18 CST

Subject: a question about simulation at high temperature
Date: Thu, 20 Mar 2003
From: Xiaoqin Huang <xiaoqin_at_csit.fsu.edu>
To: amber_at_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_at_csit.fsu.edu, http://www.csit.fsu.edu