pestifer.tasks.domainswap module¶

Definition of the DomainSwapTask class for performing domain swaps in molecular dynamics simulations. This class is a descendant of the MDTask class and is used to perform domain swaps using the NAMD molecular dynamics engine. It generates the necessary input files for a domain swap operation, runs NAMD to execute the swap, and saves the resulting state of the simulation.

It uses the domainswap.tcl Tcl script. Usage is described in the domainswap documentation.

class pestifer.tasks.domainswap.DomainSwapTask(specs: dict = None, **kwargs)[source]¶

Bases: MDTask

DomainSwapTask class for performing domain swaps in molecular dynamics simulations.

do()[source]¶: Execute the MD task; special messaging is handled here, and do() is stubbed out.

make_inputs()[source]¶