> Running equilibration and taken below mentioned parameters
> tempi = 0.0,
> temp0 = 300.0,
It looks like you are forcing temperature to 300K without gradual
equilibration. Read up on equilibration for methods.
Also you are running w/out periodic boundary, which is a bit
unusual.
Bill
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Mar 15 2010 - 11:00:02 PDT
