Hi AMBER Community!
I'm interested in running 2D (multidimensional) replica exchange. In
particular, I would be interested in exchanging temperatures and
Hamiltonians.
I've noticed that AMBER has a tutorial for one-dimensional,
temperature-based replica exchange, but it's unclear how Hamiltonian
replica exchange and 2D replica exchange are done.
In the following paper
https://pubs.acs.org/doi/abs/10.1021/ct400862
<
https://pubs.acs.org/doi/abs/10.1021/ct400862k> by Bergonzo et al., we see
that temperature-based, Hamiltonian-based, and multidimensional replica
exchange were implemented in the AMBER.
What would be the best way to run or access code for multidimensional (2D)
replica exchange on AMBER?
Thanks so much for all your help!
Jason
ᐧ
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Received on Fri Apr 13 2018 - 01:00:01 PDT
