Skip to content

Commit d0265b7

Browse files
slipchenkoslipchenko
committed
Tests for pairwise energies
1 parent 3c6528c commit d0265b7

3 files changed

Lines changed: 38 additions & 0 deletions

File tree

‎tests/pairwise_0.in‎

Lines changed: 12 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,12 @@
1+
run_type sp
2+
coord xyzabc
3+
terms elec pol disp xr
4+
disp_damp overlap
5+
fraglib_path ../fraglib
6+
enable_pairwise true
7+
fragment h2o_l
8+
0.000 0.000 0.000 0.000 0.000 0.000
9+
fragment h2o_l
10+
5.000 0.000 0.000 2.000 0.000 2.000
11+
fragment nh3_l
12+
0.000 5.000 0.000 5.000 0.000 -3.000

‎tests/pairwise_1.in‎

Lines changed: 13 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,13 @@
1+
run_type sp
2+
coord xyzabc
3+
terms elec pol disp xr
4+
disp_damp overlap
5+
fraglib_path ../fraglib
6+
enable_pairwise true
7+
ligand 1
8+
fragment h2o_l
9+
0.000 0.000 0.000 0.000 0.000 0.000
10+
fragment h2o_l
11+
5.000 0.000 0.000 2.000 0.000 2.000
12+
fragment nh3_l
13+
0.000 5.000 0.000 5.000 0.000 -3.000

‎tests/pairwise_2.in‎

Lines changed: 13 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,13 @@
1+
run_type sp
2+
coord xyzabc
3+
terms elec pol disp xr
4+
disp_damp overlap
5+
fraglib_path ../fraglib
6+
enable_pairwise true
7+
ligand 2
8+
fragment h2o_l
9+
0.000 0.000 0.000 0.000 0.000 0.000
10+
fragment h2o_l
11+
5.000 0.000 0.000 2.000 0.000 2.000
12+
fragment nh3_l
13+
0.000 5.000 0.000 5.000 0.000 -3.000

0 commit comments

Comments
 (0)