diff --git a/doc/applied_efp.rst b/doc/applied_efp.rst index c53f400..a121c72 100644 --- a/doc/applied_efp.rst +++ b/doc/applied_efp.rst @@ -34,7 +34,7 @@ The general procedure is to define the QM and EFP regions, fragment the residues EFP region, generate the starting fragment parameters, trim overlapping virtual/real atoms, then create the final calculation input. -.. image:: ../images/flowchart-1.png +.. image:: ../images/flowchart.png :width: 500 :align: center diff --git a/examples/flex-EFP/Scripts/cut_qm.py b/examples/flex-EFP/Scripts/cut_qm.py index 427390f..cb2180f 100644 --- a/examples/flex-EFP/Scripts/cut_qm.py +++ b/examples/flex-EFP/Scripts/cut_qm.py @@ -31,7 +31,7 @@ def get_specials(lines): and the atom indexes for which only the polarizable points should be removed. The function looks for keywords 'erased:' and 'remove:' in the lines. - -make_AAs_V2.py added these comments. + -make_AAs.py added these comments. Reads: lines: input file (.inp) lines. diff --git a/examples/flex-EFP/Scripts/fragment_RMSD.py b/examples/flex-EFP/Scripts/fragment_RMSD.py index 9e58ac4..9f70c09 100644 --- a/examples/flex-EFP/Scripts/fragment_RMSD.py +++ b/examples/flex-EFP/Scripts/fragment_RMSD.py @@ -18,7 +18,7 @@ ang_cutoff = 0.20 # Minimum RMSD allowed for a "good" match (in Angstroms) bohr_cutoff = ang_cutoff * 1.8897259886 # Convert Angstrom cutoff to Bohr -#Add to these if there are more +#Add to these if there are more residue names than are listed amino_acid_dict = { 'a': 'ala', 'r': 'arg', 'n': 'asn', 'd': 'asp', 'c': 'cys', 'q': 'gln', 'e': 'glu', 'g': 'gly', 'h': 'hip', 'i': 'ile', diff --git a/examples/flex-EFP/Scripts/make_AAs.py b/examples/flex-EFP/Scripts/make_AAs.py index 254f515..af981cf 100644 --- a/examples/flex-EFP/Scripts/make_AAs.py +++ b/examples/flex-EFP/Scripts/make_AAs.py @@ -26,7 +26,7 @@ # Input Files and Command Line Arguments # --------------------------- # Get input filenames from command line -# Sample execution: python make_AAs_V2.py efp_pair53004.g96 confout_pair53004.g96 user_defined.txt topol.top +# Sample execution: python make_AAs.py efp_pair53004.g96 confout_pair53004.g96 user_defined.txt topol.top efp_g96 = sys.argv[1] # EFP file ("efp_pair53004.g96") full_g96 = sys.argv[2] # Full configuration file ("confout_pair53004.g96") diff --git a/examples/flex-EFP/Scripts/make_bcls.py b/examples/flex-EFP/Scripts/make_bcls.py index 95d960c..8c08986 100644 --- a/examples/flex-EFP/Scripts/make_bcls.py +++ b/examples/flex-EFP/Scripts/make_bcls.py @@ -21,7 +21,7 @@ # Input files and cutting definitions # --------------------------- # Command-line arguments: -# Sample execution: python make_bcls_V2.py efp_opt_83855.g96 optimized_83855.g96 +# Sample execution: python make_bcls.py efp_opt_83855.g96 optimized_83855.g96 g96_file = sys.argv[1] # EFP region file (e.g., "efp_opt_83855.g96") full_g96_file = sys.argv[2] # Full configuration file (e.g., "optimized_83855.g96")