[AMBER] Query on linear interaction energy (lie) calculation using CPPTRAJ

From: Bharat Manna <bharatmanna.gmail.com>
Date: Thu, 25 Jul 2019 10:19:16 +0530

Dear AMBER Users,

As per the AMBER Manual 18, under the CPPTRAJ Analysis section 29.10.39.
lie command is provided to calculate the non-bonded interactions
(electrostatic and vdw) between all atoms in <Ligand mask> with all atoms
in <Surroundings mask>. Here, a simple shifting function is given for the
electrostatic interaction energy calculation. I am interested to know a
similar shifting function for the vdw (LJ potential) that is implemented in
the CPPTRAJ for trajectory analysis? Any input is appreciated.

B Manna
PhD Scholar
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Received on Wed Jul 24 2019 - 22:00:02 PDT
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