# | Line 48 | Line 48 | namespace oopse { | |
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48 | const RealType kb = 1.9872156E-3; // boltzman's constant in kcal/(mol K) | |
49 | const RealType kB = 8.31451e-7;// boltzmann constant amu*Ang^2*fs^-2/K | |
50 | const RealType energyConvert = 4.184E-4; // convert kcal/mol -> (amu A^2)/fs^2 | |
51 | + | const RealType rotationalEnergyConvert = energyConvert*2.0*M_PI; |
52 | const RealType pressureConvert = 1.63882576e8; // //converts amu*fs^-2*Ang^-1 -> atm | |
53 | const RealType surfaceTensorConvert = 1.43936; // convert N/m to kcal/mol*Ang^-2 | |
54 | } |
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