AMBER Archive (2004)

Subject: Re: AMBER: strange output of MD

From: Rhonda Torres (torres_at_scripps.edu)
Date: Wed Jan 07 2004 - 11:48:54 CST

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.

Thanks,

Rhonda
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