Rosetta qm weights files

rosetta_basics/scoring/RosettaQM/GAMESS/GAMESSEnergyCalculationFromWeigthsFiles.md

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+[ 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 `<path-to-Rostta>/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 `<Set/>` 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 `<QMConfiguration …/>` 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**.