Module energyConstants

source code

Variables

[hide private]

FE_vdW_coeff = 0.14849999999999999

FE_estat_coeff = 0.11459999999999999

FE_hbond_coeff = 0.065600000000000006

FE_tors_coeff = 0.31130000000000002

FE_desol_coeff = 0.1711

SolVol = {'A': 10.800000000000001, 'C': 12.77, 'H': 0.0, 'O':...

SolPar = {'A': 0.10266, 'C': 0.68440000000000001, 'H': 0.0, '...

SolCon = {'A': 0.0, 'C': 0.0, 'H': 0.11799999999999999, 'O': ...

Rij = {'ljfA': 2.6499999999999999, 'ljfC': 2.6499999999999...

epsij = {'ljfA': 0.0057469499999999998, 'ljfC': 0.0057469499...

Variables Details

[hide private]

FE_vdW_coeff

None

Value:

0.14849999999999999

FE_estat_coeff

None

Value:

0.11459999999999999

FE_hbond_coeff

None

Value:

0.065600000000000006

FE_tors_coeff

None

Value:

0.31130000000000002

FE_desol_coeff

None

Value:

0.1711

SolVol

None

Value:

{'A': 10.800000000000001, 'C': 12.77, 'H': 0.0, 'O': 0.0, 'n': 0.0, 'N
': 0.0}

SolPar

None

Value:

{'A': 0.10266,
 'C': 0.68440000000000001,
 'H': 0.0,
 'N': 0.0,
 'O': 0.0,
 'n': 0.0}

SolCon

None

Value:

{'A': 0.0,
 'C': 0.0,
 'H': 0.11799999999999999,
 'N': 0.0,
 'O': 0.23599999999999999,
 'n': 0.0}

Rij

None

Value:

{'ljHC': 3.0,
 'ljLS': 2.9900000000000002,
 'ljfA': 2.6499999999999999,
 'ljfC': 2.6499999999999999,
 'ljfF': 2.1899999999999999,
 'ljfH': 1.6499999999999999,
 'ljfI': 3.0099999999999998,
 'ljfL': 1.6399999999999999,
...

epsij

None

Value:

{'ljHC': 0.0081378000000000006,
 'ljLS': 0.049257449999999994,
 'ljfA': 0.0057469499999999998,
 'ljfC': 0.0057469499999999998,
 'ljfF': 0.0042025499999999993,
 'ljfH': 0.00209385,
 'ljfI': 0.01103355,
 'ljfL': 0.011018699999999999,
...