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)