[gmx-users] Equilibration

Emanuel Peter Emanuel.Peter at chemie.uni-regensburg.de
Tue Mar 17 15:25:00 CET 2009

Dear Gromacs users,

I have read about an equilibration procedure for proteins.
It has the following sequence:

- cool down to 20 K an let this run for about 1 ps.
- heat the system up with 10 K every 500 steps until you get 300 K.
- do a run for 4 ps at 300 K.

Is this kind of equilibration really necessary ?
At the moment I do not know for what reason one should equilibrate in
this way.

One told me that he removed stepwisely constraints while equilibrating.
Could anyone tell me why one should equilibrate with this scheme ?

Thanks in advance.


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