diff --git a/rosetta_basics/scoring/RosettaQM/GAMESS/GAMESSEnergyCalculationFromWeigthsFiles.md b/rosetta_basics/scoring/RosettaQM/GAMESS/GAMESSEnergyCalculationFromWeigthsFiles.md new file mode 100644 index 000000000..f8a2e9166 --- /dev/null +++ b/rosetta_basics/scoring/RosettaQM/GAMESS/GAMESSEnergyCalculationFromWeigthsFiles.md @@ -0,0 +1,32 @@ +[ This page is temporary to avoid conflicts on branches. The content will be moved to single point scoring with gamess] + +## + +There are different ways to set a scoring function. One can also use a weights file for this purpose. You will need to create a file with `.wts` format in directory `/main/database/scoring/weights`. Here is an example of content in this file: + +``` +BEGIN_GAMESS_SETTINGS +gamess_threads="2" +gamess_basis_set="N31" +gamess_ngaussian="4" +gamess_dft_functional="B3LYPV3" +gamess_electron_correlation_treatment="DFT" +gamess_max_scf_iterations="100" +gamess_fmo_calculation="true" +gamess_max_fmo_monomer_scf_iterations="100" +gamess_hybrid_molecular_orbital="4-31G" +gamess_hybrid_molecular_orbital_file="tools/fmo/HMO/c.txt" +END_GAMESS_SETTINGS + +BEGIN_GAMESS_QM_CONFIGURATION +fmo_fragmentation_method="carbon_carbon_favouring_residue_based_fragments" +END_GAMESS_QM_CONFIGURATION + +gamess_qm_energy 1.0 +``` + +In the first block, `BEGIN_GAMESS_SETTINGS ... END_GAMESS_SETTINGS` you can use any tag that is used in `` section in Rosetta scripts. + +In the second block, `BEGIN_GAMESS_QM_CONFIGURATION ... END_GAMESS_QM_CONFIGURATION` you can use any tag that is used in `` section in Rosetta scripts. + +The last section `gamess_qm_energy 1.0` set a weight of `1.0` for `gamess_qm_energy` score term. This number will be multiplied by the output of `gamess_qm_energy` to give a final score. Therefore, setting it to `1.0` will give the original score. One might change it to change the scale of score for different reasons. Note that the output of RosettaQM has a unit of **kcal/mol**. \ No newline at end of file