it's difficult to know what to suggest if we don't know why you want to cool
it, or what you are simulating. are you trying to do simulated annealing? if
so, there is no 1 best cooling method. It depends a lot on the types of
barriers that are involved in the dynamics. normally you want to cool
multiple times and see if you get similar results.
800K is very high. if this is a biomolecule, you probably need to have
restraints at that high a T or you will have chirality changes and cis/trans
isomerizations. check these carefully.
On Tue, Feb 23, 2010 at 5:56 AM, Nancy <song_jianing_hi.126.com> wrote:
> Hello,
>
>
>
> When perform MD simulation , I encounter a problem.
>
> The entire system have been heated up to 800k for 5ns, now, I want to cool
> it down to 358K. I don't know how to do that.
>
> Can you give me some suggestion? Should I reduce the temperature
> dramatically at the beginning ,600K , for example, and ,then cool it
> slowly? Is this method OK? Or you have better methods.
>
> Thank you very much.
>
> I'm looking forward to your reply!
>
> Sincerely
>
> Nancy
>
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Received on Tue Feb 23 2010 - 03:30:02 PST
