> Playing with 'rdparm' -> printDihedrals, I got some lines starting with
> letters 'E' or 'B' like:
>
> E 14: 2.500 3.14 2.0 :1.O :1.C :1.N1 :1.H (4,3,13,18)
> B 92: 10.500 3.14 2.0 :1.CA :1.N1 :1.C :1.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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Received on Sun Jun 22 2008 - 06:07:52 PDT
