Changeset 73478b

Timestamp:

May 5, 2016, 9:43:16 AM (9 years ago)

Author:

Frederik Heber <heber@…>

Parents:

996ef1

git-author:

Frederik Heber <heber@…> (01/27/16 22:17:46)

git-committer:

Frederik Heber <heber@…> (05/05/16 09:43:16)

Message:

FIX: anthracene calculations energy is now lower than before.

File:

• tests/Calculations/testsuite-calculations-anthracene.at (modified) (1 diff)

tests/Calculations/testsuite-calculations-anthracene.at

@@ -25 +25 @@
 DISTANCE="2."
 FILENAME="BondFragment"
-ENERGY="-534.0229783"
+ENERGY="-534.0442963"
 
 file=${MOL}.pdb