Searched defs:pKa (Results 1 – 7 of 7) sorted by relevance
| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/pdb2pka/graph_cut/ |
| H A D | utils.py | 48 def process_desolv_and_background(protein_complex, pKa): argument
63 def _create_protein_complex_from_pKa(pKa): argument
84 def curve_for_one_group(pKa): argument
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/pdb2pka/ |
| H A D | pKa_base.py | 8 class pKa: class
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| H A D | pka_routines.py | 395 def get_interaction_energies_setup(self,pKa,mode='pkacalc'): argument
1044 def is_charged(self,pKa,titration,state): argument
2009 def getAtomsForPotential(self, pKa,titration, get_neutral_state=None): argument
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| H A D | pMC_mult.cpp | 95 float pKa=-999.9; in calc_pKas() local
188 double pKa=0.0; in calc_pKa() local
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| /dports/science/lammps/lammps-stable_29Sep2021/src/MC/ |
| H A D | fix_charge_regulation.h | 63 double pH, pKa, pKb, pKs, pI_plus, variable
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| /dports/biology/ugene/ugene-40.1/src/corelibs/U2View/src/ov_sequence/sequence_info/ |
| H A D | DNAStatisticsTask.cpp | 562 double pKa = pKaMap[i]; in calcChargeState() local
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| /dports/science/libghemical/libghemical-3.0.0/src/ |
| H A D | eng1_sf.cpp | 2517 f64 pKa = myprm->charge_pKa[cvi]; in SetupCharges() local
2546 f64 pKa = myprm->charge_pKa[cvi]; in SetupCharges() local
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