[gmx-users] How to heat a system and equilibrate it?

[shuai lu]

Dear Mark,

Thanks a lot for your advices! Acctually I didn't read many topics about the
MD, but to start with Gromacs quickly, could you kindly sent me some
parameter files (*.mdp) that you usually use?

Thany you so much again!


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>   From: Mark Abraham <Mark.Abraham at anu.edu.au>
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Date: Sun, 13 Apr 2008 20:00:02 +1000
> Subject: Re: [gmx-users] How to heat a system and equilibrate it?
> shuai lu wrote:
>
> > Hello all,
> >  What does it mean by saying "the system was slowly heated to 310 K and
> > equilibrated for 150 ps at 310 K to allow full relaxation of the system"?
> > How to heat a system and equilibrate it?
> >
>
> It will be good for you to start with some tutorial material (see GROMACS
> wiki and website), and/or background reading on molecular dynamics
> simulations, and then to come back with some more focussed questions.
>
> Mark
>
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