[AMBER] Question about NEB

From: Lillian Chong <ltchong42.gmail.com>
Date: Fri, 12 Apr 2019 09:02:57 -0400

Dear Amberites,

I would like to generate QM/MM potential energy profiles to compare
different levels of QM theory for QM/MM simulations of an anion-cation
addition in solution. What strategy would you recommend for generating such
profiles? Is the nudged elastic band (NEB) strategy a good way to go? If
so, is the "climbing image" NEB variant implemented in Amber?

Also, since full PME electrostatics is not available for use with the MP2
level of QM theory (e.g, using Orca), would it be best to run the nudged
elastic band QM/MM simulations with MP2 using a large nonbonded cutoff in a
nonperiodic, cubic box of solvent? Or would it be better to run the
simulation with a large nonbonded cutoff in a water droplet?

All the best,

Lillian T. Chong
Associate Professor
Department of Chemistry
University of Pittsburgh
219 Parkman Avenue
Pittsburgh, PA 15260
(412) 624-6026
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Received on Fri Apr 12 2019 - 06:30:03 PDT
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