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
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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