> Since my system is extremely l=
> arge and it takes quit long to do minimisation, can I change the requested =
> maximum and where?
With a large system you will undoubtedly find a very local minimum.
You could probably get to significantly lower energy by running
some low-temperature (10-100K) dynamics followed by a little bit
of minimization.
However, even with this method, I wonder if the calculated entropy
would be any good, owing to the size of the system.
Bill
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jan 26 2010 - 10:30:02 PST
