vdwradii.dat

1. Contents

Used by:

genbox when solvating the simulation box, which checks to see if an insertion will be successful based on van der Waals radii.
editconf reads this file when the -vdwread switch is specified (function?).

Information on the van der Waals' radii of different atom types. If not specified in this file, then editconf will use the default value of 0.12 nm.

; Very approximate VanderWaals radii
; only used for drawing atoms as balls or for calculating atomic overlap.
; longest matches are used
; '???' or '*' matches any residue name
; 'AAA' matches any protein residue name
???  C     0.15
???  F     0.12
???  H     0.04
???  N     0.110
???  O     0.105
???  S     0.16
GLY  MN1   0
GLY  MN2   0
ALA  MCB1  0
ALA  MCB2  0
.....

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