AMBER Archive (2009)

Subject: Re: [AMBER] Simulated annealing

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Fri Apr 24 2009 - 10:44:02 CDT

i think you'll need to look at the time dependence of things and try
to track down why it was fine and then went up much later.

the time step may very well be too large, you should try reducing it
if you don't find another problem.

On Fri, Apr 24, 2009 at 11:04 AM, waleed zalloum
<waleed_zalloum_at_yahoo.com> wrote:
> I am using the FF99bsc0 force field because I have a conjugate of oligopeptide and oligonucleotide.
>
> Yes it goes up in continuation run and the energies are  Etot   = -1956.9228 at time =0.00, Temp= 0.00K and  Etot   =  15446.2876 at time 27.2 ps, temp = 7376.56K.
>  I am using 2fs time step.
>
> Thank you for help.
>
>
>
>
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