Merge branch release-2018 into release-2019

[alexxy/gromacs.git] / share / top / amber03.ff / ffnonbonded.itp

diff --git a/share/top/amber03.ff/ffnonbonded.itp b/share/top/amber03.ff/ffnonbonded.itp
index c2e051fb923cb9fcdce3405fdeac6b0b7272882e..1ee75b9e298a6c80a3320e2179646611b1eec77f 100644 (file)
--- a/share/top/amber03.ff/ffnonbonded.itp
+++ b/share/top/amber03.ff/ffnonbonded.itp
@@ -1,7 +1,7 @@
 [ atomtypes ]
 ; name      at.num  mass     charge ptype  sigma      epsilon
 H0           1       1.008   0.0000  A   2.47135e-01  6.56888e-02
-Br          35      79.90    0.0000  A   0.00000e+00  0.00000e+00
+Br          35      79.90    0.0000  A   3.95559e-01  1.33888e+00 ; Converted from parm99.dat 
 C            6      12.01    0.0000  A   3.39967e-01  3.59824e-01
 CA           6      12.01    0.0000  A   3.39967e-01  3.59824e-01
 CB           6      12.01    0.0000  A   3.39967e-01  3.59824e-01
@@ -50,7 +50,6 @@ P           15      30.97    0.0000  A   3.74177e-01  8.36800e-01
 S           16      32.06    0.0000  A   3.56359e-01  1.04600e+00
 SH          16      32.06    0.0000  A   3.56359e-01  1.04600e+00
 CU          29      63.55    0.0000  A   3.39967e-01  3.59824e-01
-FE          26      55.00    0.0000  A   0.00000e+00  0.00000e+00
 K           19      39.10    0.0000  A   4.73602e-01  1.37235e-03
 Rb          37      85.47    0.0000  A   5.26699e-01  7.11280e-04
 Cs          55     132.91    0.0000  A   6.04920e-01  3.37230e-04