Simulated Annealing using Sander
I have been trying to set up a simulated annealing run with Amber4.0
using the Sander module. So far without success. I am trying to heat
the system to 2000 K then cool it in 50 K steps (of 1ps each) to 300 K.
Then hold it at 300 K for a 50 ps MD run. I would be very greatful
to anyone for a copy of a suitable input file. There is a sample input in
the Amber demo files, but it is too basic for my purposes.
Thanks very much,
Robert J. Woods, Ph.D.
Department of Biochemistry
University of Oxford
South Parks Road
Oxford, OX1 3QU