1) did you minimize first? This is usually needed.
2) do you have any unusual force field parameters? That is often the
problem with instabilities.
On Thu, Apr 18, 2019, 8:49 AM An Ta <anta.mymail.mines.edu> 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
> anta.mines.edu
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Apr 18 2019 - 06:30:02 PDT
