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
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
>
--
================================ Current Address =======================
Brian Radak : BioMaPS
Institute for Quantitative Biology
PhD candidate - York Research Group : Rutgers, The State
University of New Jersey
University of Minnesota - Twin Cities : Center for Integrative
Proteomics Room 308
Graduate Program in Chemical Physics : 174 Frelinghuysen Road,
Department of Chemistry : Piscataway, NJ
08854-8066
radak004.umn.edu :
radakb.biomaps.rutgers.edu
====================================================================
Sorry for the multiple e-mail addresses, just use the institute appropriate
address.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue May 08 2012 - 06:00:03 PDT
