TMD + temperature/pressure coupling

From: Gianluca Interlandi (gianluca_at_u.washington.edu)
Date: Sat Aug 02 2008 - 17:04:31 CDT

Dear list,

I have run a TMD simulation lasting 10 ns and I have used no
temperature/pressure control. Prior to the TMD run the system was heated
to 300 K. During 10 ns of TMD the temperature of the system dropped from
300 K to 220 K. Is this expected?

Which temperature/pressure control is recommended to be used with TMD? Why
does the temperature drop with TMD? I have done SMD simulations with a
similar system and the same heating protocol using no temperature/pressure
coupling and the temperature remained constant. However, with TMD the
temperature dropped.

Thanks,

      Gianluca

-----------------------------------------------------
Gianluca Interlandi, PhD gianluca_at_u.washington.edu
                     +1 (206) 685 4435
                     +1 (206) 714 4303
                     http://biocroma.unizh.ch/gianluca/

Postdoc at the Department of Bioengineering
at the University of Washington, Seattle WA U.S.A.
-----------------------------------------------------

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:49:42 CST