Bond constraint

Description:

LINCS algorithm

class BondConstraint(all_info)

Constructor of a bond bonstraint object.

Parameters:

all_info (AllInfo) – System information.

setParams(string type, float k, float r0)

specifies the bond constraint parameters with bond type and equilibrium length.

setNumIters(int ncycles)

specifies the number of iterations of calcuation.

setExpansionOrder(int order)

specifies the spread order.

Example:

bondconstraint = gala.BondConstraint(all_info)# bond constraints using LINCS algorithm
bondconstraint.setParams('oh', 0.09572)#(type, r0)
bondconstraint.setParams('hh', 0.15139)#(type, r0)
bondconstraint.setExpansionOrder(4)
bondconstraint.setNumIters(1)
app.add(bondconstraint)