ORCA allows you to calculate the electric field gradient. See page890 of
the ORCA manual.
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-----Original Message-----
From: Mani Radh <manmdh04.gmail.com>
Sent: Thursday, March 25, 2021 7:25 AM
To: amber.ambermd.org
Subject: [AMBER] Electric Field Gradient
Dear all,
I want to calculate the Electric Field Gradient time correlation function.
Is It possible to obtain t Electric Field Gradient (EFG) by AMBER directly?
or any special protocols need to be considered for MD simulation?
Any helpful suggestions would be very much appreciated.
Many thanks,
Mani
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Received on Thu Mar 25 2021 - 09:30:01 PDT
