[AMBER] Regarding addition of DL_Poly Inversion potential in Amber

From: MOHD HOMAIDUR RAHMAN <rahmanhpu.gmail.com>
Date: Fri, 4 Oct 2013 17:47:33 +0530

Dear Amber User

I want to simulate the system that contain EAN (ethyl ammmonium nitrate). I
found the force field parameter for EAN, but in that paper they are using
DLPOLY software with OPLS parameter

1) Inversions (DLPOLY type harmonic)

Atom1 Atom2 Atom3 Atom3 Force angle
NN OO OO OO 794.3

2) Three body potentials (DLPOLY type hbond)

Atom1 Atom2 Atom3 Force distance cutoff
ON H3 N3 15.0 2.8

The problem is that both the force field potential is not define in amber
force field.

So please guide me how to add this potential in amber, I am using Amber 12

Thank you in advance

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Received on Fri Oct 04 2013 - 05:30:06 PDT
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