meld.remd.ladder¶
Classes

Class to compute replica exchange swaps between neighboring replicas. 

class
meld.remd.ladder.
NearestNeighborLadder
(n_trials: int)[source]¶ Class to compute replica exchange swaps between neighboring replicas.
 Parameters
n_trials – total number of replica exchange swaps to attempt

compute_exchanges
(energies, adaptor)[source]¶ Compute the exchanges given an energy matrix.
 Parameters
energies – numpy array of energies (see below for details)
adaptor – replica exchange adaptor that is updated every attempted swap
 Returns
a permutation vector (see below for details)
The energy matrix should be an n_rep x n_rep numpy array. All energies are in dimensionless units (unit of kT). Each column represents a particular structure, while each row represents a particular combination of temperature and Hamiltonian. So,
energies[i,j]
is the energy of structure j with temperature and hamiltonian i. The diagonalenergies[i,i]
are the energies that were actually simulated.This method will attempt
self.n_trials
swaps between randomly chosen pairs of adjacent replicas. It will return a permutation vector that describes which index each structure should be at after swapping. So, if the output was[2, 0, 1]
, it would mean that replica 0 should now be at index 2, replica 1 should now be at index 0, and replica 2 should now be at index 1. Output of[0, 1, 2]
would mean no change.The adaptor object is called once for each attempted exchange with the indices of the attempted swap and the success or failure of the swap.