[AMBER] About NEB calculation from amber 11

From: Buddhadev Maiti <chebm.langate.gsu.edu>
Date: Mon, 08 Nov 2010 17:41:14 -0500

Dear Amber users,

Basically I would like to know whether in NEB calculations, as far as the force constant is concerned,
the selected part of the different replicas can be regarded as a single effective "atom" or the force constant refers to
individual atoms inside each selected region. Also, I would like to know what is the appropriate value of the force
constant for a very large system such as mine (about 4000 atoms).


AMBER mailing list
Received on Mon Nov 08 2010 - 15:00:02 PST
Custom Search