Hello everyone,
I was wondering if it is possible for me to define my own reaction
coordinate - one that is not a distance or an angle - in order to perform
umbrella sampling with Amber.
In partucular, I am thinking of using umbrella sampling along a principal
component obtained from PCA. The principal component is a linear
combination of the coordinates of all the atoms.
I am assuming this will require additional coding, but I was wondering if
someone could provide some beginning guidance.
Thank you,
Lilia Nedialkova
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Dec 08 2010 - 10:30:03 PST
