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Add final tests for reading and writing handling
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mosdef_dihedral_fit/tests/files/CT_CT_C_OH_multiplicity_1.log
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54 changes: 54 additions & 0 deletions
54
...dihedral_fit/tests/files/gaussian/CT_CT_C_OH/input/CT_CT_C_OH_Gaussian_multiplicity_1.txt
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,54 @@ | ||
| #!/bin/bash | ||
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| #SBATCH --job-name 4c_m1_CT_CT_C_OH | ||
| #SBATCH -q primary | ||
| #SBATCH -N 1 | ||
| #SBATCH -n 4 | ||
| #SBATCH --mem=32G | ||
| #SBATCH --constraint=intel | ||
| #SBATCH --mail-type=ALL | ||
| #SBATCH [email protected] | ||
| #SBATCH -o output_%j.out | ||
| #SBATCH -e errors_%j.err | ||
| #SBATCH -t 168:0:0 | ||
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| echo "Running on host" hostname | ||
| echo "Time is" date | ||
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| source ~/.bashrc | ||
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| module swap gnu7 intel/2019 | ||
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| JOB=CT_CT_C_OH_multiplicity_1 | ||
| DIR=examples/protonated_fragment__CT_CT_C_OH/src/guassian_runs_multiplicity_1/CT_CT_C_OH_Gaussian_multiplicity_1.txt | ||
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| g16<< EOF > $DIR/$JOB.log | ||
| %chk=$JOB.chk | ||
| %nproc=4 | ||
| %mem=32GB | ||
| # opt=modredundant UHF/6-31G* SCF=(MaxCycle=1000) Geom=PrintInputOrient | ||
| Dihedral Scan at UHF/6-31G* | ||
| 0 1 | ||
| C 0.0000 0.0000 0.0000 | ||
| C -1.5000 0.0000 0.0000 | ||
| C -2.2000 1.2124 0.0000 | ||
| O 0.7000 -1.2124 -0.0000 | ||
| O 0.7710 1.1685 0.0000 | ||
| H -1.8198 -0.4847 -0.8141 | ||
| H -1.8198 -0.4847 0.8141 | ||
| H -1.5440 1.9671 0.0000 | ||
| H -2.7722 1.2580 -0.8188 | ||
| H -2.7722 1.2580 0.8188 | ||
| H 1.7395 0.9195 0.0000 | ||
| D 3 2 1 5 S 36 10.0 | ||
| EOF |
36 changes: 36 additions & 0 deletions
36
...les/gaussian/CT_CT_C_OH/input/starting_coords/protonated_fragment_CT_CT_C_OH_in_COOH.mol2
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,36 @@ | ||
| @<TRIPOS>MOLECULE | ||
| TMP | ||
| 11 10 1 0 0 | ||
| SMALL | ||
| NO_CHARGES | ||
| **** | ||
| Energy = 0 | ||
|
|
||
| @<TRIPOS>ATOM | ||
| 1 C 0.0000 0.0000 0.0000 C 1 TMP 0.000000 | ||
| 2 C -1.5000 0.0000 0.0000 C 1 TMP 0.000000 | ||
| 3 C -2.2000 1.2124 0.0000 C 1 TMP 0.000000 | ||
| 4 O 0.7000 -1.2124 -0.0000 O 1 TMP 0.000000 | ||
| 5 O 0.7710 1.1685 0.0000 O 1 TMP 0.000000 | ||
| 6 H -1.8198 -0.4847 -0.8141 H 1 TMP 0.000000 | ||
| 7 H -1.8198 -0.4847 0.8141 H 1 TMP 0.000000 | ||
| 8 H -1.5440 1.9671 0.0000 H 1 TMP 0.000000 | ||
| 9 H -2.7722 1.2580 -0.8188 H 1 TMP 0.000000 | ||
| 10 H -2.7722 1.2580 0.8188 H 1 TMP 0.000000 | ||
| 11 H 1.7395 0.9195 0.0000 H 1 TMP 0.000000 | ||
| @<TRIPOS>BOND | ||
| 1 1 2 1 | ||
| 2 1 4 2 | ||
| 3 1 5 1 | ||
| 4 2 3 1 | ||
| 5 2 6 1 | ||
| 6 2 7 1 | ||
| 7 3 8 1 | ||
| 8 3 9 1 | ||
| 9 3 10 1 | ||
| 10 5 11 1 | ||
|
|
||
| @<TRIPOS>SUBSTRUCTURE | ||
| 1 **** 1 TEMP 0 **** **** 0 ROOT | ||
|
|
||
| #generated by VMD |
36 changes: 36 additions & 0 deletions
36
..._C_OH/input/starting_coords/protonated_fragment_CT_CT_C_OH_in_COOH_bad_element_order.mol2
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,36 @@ | ||
| @<TRIPOS>MOLECULE | ||
| TMP | ||
| 11 10 1 0 0 | ||
| SMALL | ||
| NO_CHARGES | ||
| **** | ||
| Energy = 0 | ||
|
|
||
| @<TRIPOS>ATOM | ||
| 1 C 0.0000 0.0000 0.0000 C 1 TMP 0.000000 | ||
| 2 C -1.5000 0.0000 0.0000 C 1 TMP 0.000000 | ||
| 3 O -2.2000 1.2124 0.0000 O 1 TMP 0.000000 | ||
| 4 C 0.7000 -1.2124 -0.0000 C 1 TMP 0.000000 | ||
| 5 O 0.7710 1.1685 0.0000 O 1 TMP 0.000000 | ||
| 6 H -1.8198 -0.4847 -0.8141 H 1 TMP 0.000000 | ||
| 7 H -1.8198 -0.4847 0.8141 H 1 TMP 0.000000 | ||
| 8 H -1.5440 1.9671 0.0000 H 1 TMP 0.000000 | ||
| 9 H -2.7722 1.2580 -0.8188 H 1 TMP 0.000000 | ||
| 10 H -2.7722 1.2580 0.8188 H 1 TMP 0.000000 | ||
| 11 H 1.7395 0.9195 0.0000 H 1 TMP 0.000000 | ||
| @<TRIPOS>BOND | ||
| 1 1 2 1 | ||
| 2 1 3 2 | ||
| 3 1 5 1 | ||
| 4 2 4 1 | ||
| 5 2 6 1 | ||
| 6 2 7 1 | ||
| 7 4 8 1 | ||
| 8 4 9 1 | ||
| 9 4 10 1 | ||
| 10 5 11 1 | ||
|
|
||
| @<TRIPOS>SUBSTRUCTURE | ||
| 1 **** 1 TEMP 0 **** **** 0 ROOT | ||
|
|
||
| #generated by VMD |
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