pKaTool/explore/make_2grp_system_permutations.py
def do_pKa_calc(self,pka_diff,int_ene): 
        """Do the pKa calculation for this system"""
        import pKaTool.pKa_calc, math
        self.PK=pKaTool.pKa_calc.Boltzmann()
        groups={':0001:GLU':{'backgr':0.0,':0002:GLU':int_ene},':0002:GLU':{'backgr':pka_diff*math.log(10),':0001:GLU':int_ene}}
        self.setup_system(groups)
        #
        pKa_values,prot_states=self.PK.calc_pKas(mcsteps=self.pKa_MCsteps,
                                                 phstep=self.pHstep,
                                                 phstart=self.pHstart,
                                                 phend=self.pHend,
                                                 exp_pHs=[],
                                                 verbose=1,
                                                 complete_pka=False)
        return pKa_values,prot_states
Do the pKa calculation for this system
Do the pKa calculation for this system
Do the pKa calculation for this system
def do_pKa_calc(self,pka_diff,int_ene): 
        import pKaTool.pKa_calc, math
        self.PK=pKaTool.pKa_calc.Boltzmann()
        groups={':0001:GLU':{'backgr':0.0,':0002:GLU':int_ene},':0002:GLU':{'backgr':pka_diff*math.log(10),':0001:GLU':int_ene}}
        self.setup_system(groups)
        pKa_values,prot_states=self.PK.calc_pKas(mcsteps=self.pKa_MCsteps,
                                                 phstep=self.pHstep,
                                                 phstart=self.pHstart,
                                                 phend=self.pHend,
                                                 exp_pHs=[],
                                                 verbose=1,
                                                 complete_pka=False)
        return pKa_values,prot_states
def do_pKa_calc ( self , pka_diff , int_ene ) : import pKaTool . pKa_calc , math self . PK = pKaTool . pKa_calc . Boltzmann ( ) groups = { ':0001:GLU' : { 'backgr' : 0.0 , ':0002:GLU' : int_ene } , ':0002:GLU' : { 'backgr' : pka_diff * math . log ( 10 ) , ':0001:GLU' : int_ene } } self . setup_system ( groups ) pKa_values , prot_states = self . PK . calc_pKas ( mcsteps = self . pKa_MCsteps , phstep = self . pHstep , phstart = self . pHstart , phend = self . pHend , exp_pHs = [ ] , verbose = 1 , complete_pka = False ) return pKa_values , prot_states
Do the pKa calculation for this system
Do the pKa calculation for this system
"""Do the pKa calculation for this system""" #
self
pka_diff
int_ene