AMBER Archive (2003)

Subject: Re: Shake problem in organic solvent

From: David A. Case (case_at_scripps.edu)
Date: Fri Jan 24 2003 - 15:43:20 CST

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 

-- 

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