Re: AMBER: strange output of MD

From: Rhonda Torres <>
Date: Wed, 7 Jan 2004 09:48:54 -0800 (PST)

Hi L Jin,

The problem you are experiencing in the MD of your small molecule
may be due to your temp0 value (temp0 = 300.0). You should try a slow
ramping up of the temperature, i.e. temp0 = 50.0 (or 100.0) for a few
ps, and then restart the MD with temp0 = 200.0. Continue in this manner
until you reach temp0 = 300.0.

If this does not help, we will need more information on your system.


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Received on Wed Jan 14 2004 - 15:53:15 PST
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