Re: Shake problem in organic solvent

From: David A. Case <case_at_scripps.edu>
Date: Fri 24 Jan 2003 13:43:20 -0800

On Fri, Jan 24, 2003, yuan bo wrote:
>
> NSTEP = 6500 TIME(PS) = 20.200 TEMP(K) = 1602.74

You need to follow the temperature profile of your whole simulation, and
try to find out when and why the temperature became unreasonable. The
error probably has nothing to do with SHAKE, but with your potentials or
simulation conditions. Try carefully heating the system at constant V,
then going to NTP with taup not less than 1 ps.

..good luck...dac 


-- 
==================================================================
David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
==================================================================
Received on Fri Jan 24 2003 - 13:43:20 PST
Custom Search