total energy stuck between two levels

From: AMIT PALIWAL (paliwal_at_jhu.edu)
Date: Tue Jan 06 2004 - 22:20:10 CST

Hi everyone,
I have had this problem with the new namd version 2.5. Whenever I simulate peptide in water- first minimize the system and then start the production run- in the production run, the total energy oscillates beween two levels very far apart. I can not understand why?? Minimization seems to be perfectly fine. There was a suggestion to use separate thermostats for peptide and water. if this is the problem then how do you go about doing this?
thanks,
Amit.

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:37:17 CST