[AMBER] QMMM NEB reaction pathway calculation with AMBER

From: Teerapong Pirojsirikul <tpirojsi.ucsd.edu>
Date: Sat, 28 Jun 2014 17:50:17 -0700

Dear AMBER users,

I am wondering whether QMMM NEB calculation in AMBER can be applied to the
study of a reaction pathway associated with bond breaking/forming. As I
understand, for this kind of reaction, we would end up with 2 completely
different molecules (end points) and this means there would be 2 different
topology files containing structural data for each of them. However, as
documented in AMBER tutorial, it seems that 2 end points are required to
share the same topology file. Does this mean we cannot use NEB calculation
with the bond forming/breaking type of reaction?

Any suggestions would be very appreciated.

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Received on Sat Jun 28 2014 - 18:00:02 PDT
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