Dear all,
In the manual for the umbrella sampling an example is given for a torsional angle restrain.
As I understood from the manual
and tutorial that first I have to generate different windows (having
different angle value), then for each window minimize, equilibrate,
production run with saving DUMPAVE. Then from this files generate the PMF.
Now I want to know
(i) If I apply a restrain by DISANG command it will create a strained
structure. Is it correct?
(ii) How to apply two restrain simultaneously? what should be TYPE for this? DISTANCE? (iii) Is it possible to apply restrain gradually?
(iv) If I apply restrain gradually then also I have to perform
equilibrate, production run?
With best regards
Sindrila
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Feb 08 2013 - 10:00:04 PST
