Updated source for Van der Waals radii.

[alexxy/gromacs.git] / share / top / vdwradii.dat

diff --git a/share/top/vdwradii.dat b/share/top/vdwradii.dat
index d8c1ddbd327dfc37458f3e16cb9fa5b88fba01ec..1aef7329ca1cf088c7bd874726b26aaa40a7e2bc 100644 (file)
--- a/share/top/vdwradii.dat
+++ b/share/top/vdwradii.dat
@@ -3,12 +3,17 @@
 ; 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
+; Source: http://en.wikipedia.org/wiki/Van_der_Waals_radius
+; These come from A. Bondi, "van der Waals Volumes and Radii",
+; J. Phys. Chem. 68 (1964) 441-451
+???  H     0.12
+???  C     0.17
+???  N     0.155
+???  O     0.152
+???  F     0.147
+???  P     0.18
+???  S     0.18
+???  Cl    0.175
 ; Water charge sites
 SOL  MW    0
 SOL  LP    0