AMBER Archive (2008)

Subject: Re: AMBER: rdparm help

From: Thomas Cheatham (tec3_at_utah.edu)
Date: Fri Jun 20 2008 - 09:35:36 CDT

> Playing with 'rdparm' -> printDihedrals, I got some lines starting with
> letters 'E' or 'B' like:
>
> E 14: 2.500 3.14 2.0 :1_at_O :1_at_C :1_at_N1 :1_at_H (4,3,13,18)
> B 92: 10.500 3.14 2.0 :1_at_CA :1_at_N1 :1_at_C :1_at_O (2,13,3,4)
>
> May anyone tell me what those letters mean?

I = improper (no 1-4 electrostatic/vdw are calculated)
E = excluded group (meaning 1-4's are not calculated)
    (this is usual when you have multiple terms for a given dihedral but
     only want to calculate the 1-4 interactions once)
B = both E and I (meaning 1-4's are not calculated)

-- tec3
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