Dear Sir,
I have used the thermostat method (ntt=2). But the system temperature is up to ~700 K. I also used the g09 instead of
Terachem and g09 work fine (T~=300 K).
YT
-----Original message-----
From:Brian Radak <radak004.umn.edu>
To:AMBER Mailing List <amber.ambermd.org>
Date:Tue, 08 May 2012 20:32:07
Subject:Re: [AMBER] About the system temperature of QMMM simulations (amber12+ Terachem V1.5 )
You didn't set an initial temperature (tempi) in your input file. The
instantaneous temperature probably rose very quickly due to large forces.
A thermostat would likely be useful if your starting configuration is not
of a high Boltzmann weight (ntt, temp0, + other options). I would
recommend checking out the relevant sections in the AMBER12 manual.
Regards,
Brian
On Mon, May 7, 2012 at 9:05 PM, Yeng-Tseng Wang <c00jsw00.gmail.com> wrote:
> Dear all,
> 1. My computer setting is : CPU: AMD Phenom X 6 and GPU: GTX 580 (1.5G)
> 2. I modified the test case (amber12/test/qmmm_EXTERN/ QMMM_MD_TeraChem/
> Run.nma-spcfw-15.hf_sto-3g) and used the PBE method/ 6-31 basis to simulate
> the case. After 16 steps, the system temperature raise too high(~6000K).
> Could you tell me how to fix the problem?
>
> Thank you
> YT
>
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>
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Brian Radak : BioMaPS
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Received on Tue May 08 2012 - 11:00:02 PDT
