Dear Carlos,
(1) I have performed a minimization before the heating simulation.
(2) I am using charge-modified GAFF parameters for most of my components.
But I am not sure if this qualifies as 'unusual'. Is there an approach that
I can implement to identify which of my parameters may be causing the
instability or will I have to do the classic 'brute force' approach where I
check each and every parameter sequentially?
Thank you for all your help,
*An Tien Ta*
Chemistry Ph.D Candidate
Colorado School of Mines || Department of Chemistry
Coolbaugh Hall, Rm. 118
Golden, CO 80401
anta.mines.edu
On Thu, Apr 18, 2019 at 7:04 AM Carlos Simmerling <
carlos.simmerling.gmail.com> wrote:
> 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
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> >
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Received on Thu Apr 18 2019 - 06:30:03 PDT
