[AMBER] Diffusion coefficient from Terachem

From: emanuele falbo <falbo.emanuele.gmail.com>
Date: Thu, 19 Jul 2018 15:52:43 +0100

Dear administrators,

I have an optimized structure from Terachem, and so the .xyz coordinate
file. Do you know if there's a way to process this file.xyz in AMBER in
order to get the diffusion coefficient D(r) ?

Or also, do you have other suggestions about getting D(r) at Quantum level
? ( with AMBER, or interfacing it with Terachem).

Note: I am using Terachem for the QM calculation because it is on the
GPU-machine, ans so it is quicker than an ab initio Molecular Dynamics used
in AMBER interface .

Best Regards,
AMBER mailing list
Received on Thu Jul 19 2018 - 08:00:03 PDT
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