Re: [AMBER] AMBER - Heating MD Systems

From: Lin Song <>
Date: Thu, 18 Apr 2019 15:38:30 +0000


You need to add ‘nmropt=1’ and something like the following to your input to make the TEMP0 gradually change from 0K to 50K. Refer to this tutorial:

&wt type='TEMP0', istep1=0, istep2=9000, value1=0.0, value2=50.0 /
&wt type='TEMP0', istep1=9001, istep2=10000, value1=50.0, value2=50.0 /
&wt type='END' /


On Apr 18, 2019, at 8:48 AM, An Ta <<>> wrote:

Dear fellow AMBER users,

I have been attempting to heat up a system in different heating stages
(e.g. (1) Heat from 0-50K, (2) Heat 50-100K, and so forth). But I noticed
in my output file that the temperature is exceeding what I have specified
for the heating simulation. This is my first time trying to heat a system
up and I was wondering if I may have specified some parameter incorrectly.
I have attached my input file and a corresponding output for reference.

Thank you for your time and any advisement,

*An Tien Ta*
Chemistry Ph.D Candidate
Colorado School of Mines || Department of Chemistry
Coolbaugh Hall, Rm. 118
Golden, CO 80401<>
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Received on Thu Apr 18 2019 - 09:00:02 PDT
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