H2S atomic masses and UFF data included

Tested and value using function norm(molecule.atoms[1].xf - molecule.atoms[2].xf) returned values exact to article (https://pubs.acs.org/doi/10.1021/acs.jpcb.5b02536 TABLE 1) value for bond length (1.34...).
SimonEnsemble · Aug 14, 2018 · 67afbdf · 67afbdf
1 parent 81efd7e
commit 67afbdf
Show file tree

Hide file tree

Showing 2 changed files with 6 additions and 2 deletions.
diff --git a/test/data/atomicmasses.csv b/test/data/atomicmasses.csv
@@ -42,6 +42,7 @@ Ga,69.723
 Gd,157.25
 Ge,72.64
 H,1.00794
+H_H2S,1.00794
 H_b,1.00794
 Hf,178.49
 Hg,200.59
@@ -77,6 +78,7 @@ Re,186.207
 Rh,102.9055
 Ru,101.07
 S,32.065
+S_H2S,32.065
 Sb,121.76
 Sc,44.955912
 Se,78.96
@@ -98,5 +100,5 @@ Xe_,131.293
 Xe__,131.293
 Zn,65.38
 Zr,91.224
-ig,0.0
-X,1.0
+ig,0
+X,1
diff --git a/test/data/forcefields/UFF.csv b/test/data/forcefields/UFF.csv
@@ -103,3 +103,5 @@
 "Md",2.916802403191471,5.535416703150094
 "No",2.893639036519822,5.535416703150094
 "Lw",2.882948251902138,5.535416703150094
+"S_H2S",3.60,122
+"H_H2S",2.5,50