[AMBER] About NEB calculation from amber 11

From: Buddhadev Maiti <chebm.langate.gsu.edu>
Date: Mon, 08 Nov 2010 15:12:12 -0500

Dear Professor Simmerling,

Sorry for being so obscure. I will try to reformulate my question in a clearer way.
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).

Thank you very much for your kind assistance.

best regards,


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Received on Mon Nov 08 2010 - 12:30:02 PST
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