meld.system.system

Classes

ConstantTemperatureScaler(temperature)

CrdReader(crd_string)

ExtraAngleParam(i, j, k, angle, force_constant)

ExtraBondParam(i, j, length, force_constant)

ExtraTorsParam(i, j, k, l, phase, energy, …)

FixedTemperatureScaler(alpha_min, alpha_max, …)

GeometricTemperatureScaler(alpha_min, …)

LinearTemperatureScaler(alpha_min, …)

ParmTopReader(top_string)

REST2Scaler(reference_temperature, …)

RunOptions([solvation])

System(top_string, mdcrd_string)

TemperatureScaler

class meld.system.system.ExtraAngleParam(i, j, k, angle, force_constant)
angle

Alias for field number 3

count(value) → integer -- return number of occurrences of value
force_constant

Alias for field number 4

i

Alias for field number 0

index(value[, start[, stop]]) → integer -- return first index of value.

Raises ValueError if the value is not present.

j

Alias for field number 1

k

Alias for field number 2

class meld.system.system.ExtraBondParam(i, j, length, force_constant)
count(value) → integer -- return number of occurrences of value
force_constant

Alias for field number 3

i

Alias for field number 0

index(value[, start[, stop]]) → integer -- return first index of value.

Raises ValueError if the value is not present.

j

Alias for field number 1

length

Alias for field number 2

class meld.system.system.ExtraTorsParam(i, j, k, l, phase, energy, multiplicity)
count(value) → integer -- return number of occurrences of value
energy

Alias for field number 5

i

Alias for field number 0

index(value[, start[, stop]]) → integer -- return first index of value.

Raises ValueError if the value is not present.

j

Alias for field number 1

k

Alias for field number 2

l

Alias for field number 3

multiplicity

Alias for field number 6

phase

Alias for field number 4