---------- Forwarded message ----------
From: bijyalaxmi athokpam <bijyalaxmi.athokpam.gmail.com>
Date: Wed, Oct 14, 2015 at 2:24 PM
Subject: EVB related query
To: AMBER Mailing List <amber.ambermd.org>
Greetings,
I have two DG-EVB(Distributed Gaussian Empirical Valence Bond Model)
related doubt in AMBER.
Suppose I am treating a hydrogen transfer reaction (-D-H - - - A-) with a
2x2 EVB Hamiltonian. For computing V12 using a distributed Gaussian
(dist-gauss) is there a way in which I can limit the coordinate selection
to be just two (i.e. D--A distance and D-H distance ) . I can use the
"bonds-only" option here with a convenient tolerance but is there a way in
which i can make amber read only these coordinates for the parametrization.
Another question is instead of using AMBER for computing V12 and its set of
parameters, if i happen to obtain these with some other means, is it
possible to run EVB MD simulation using AMBER with my calculated set of
parameters.
Regards
Bijyalaxmi Athokpam
PhD
Iinorganic and Physical Chemistry Dept.
Indian Institute of Science
Bangalore
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Received on Thu Oct 15 2015 - 05:00:03 PDT
