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,
Emanuele
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Received on Thu Jul 19 2018 - 08:00:03 PDT
