cg_openmm

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Consider using ParallelTemperingSampler instead of ReplicaExchangeSampler

1

It could be that it will be a bit easier for now to use the ParallelTemperingSampler, designed specifically for temperature replica exchange, instead of the ReplicaExchangeSampler, designed for Hamiltonian Replica...

mrshirts

Why are things not flopping all over when the parameters are low and high T?

6

Central question to figure out: why do the foldamers seem to be moving too little at high T? Hypotheses: * Unit conversion error when data passed in * Parameters not...

mrshirts

Output Data from Replica_exchange.py

6

The data produced by examples/replica_exchange/replica_exchange.py may be repeating instead of generating new data as the parameters are varied. The constants for bond_angle_force_constant and torsion_force_constant have been brought from 0.5 all...

covo6734

Currently uses a version of Yank(version 0.21.2) that requires changing one line of the Yank (version 0.21.2) code by hand in order for replica exchange simulations to run properly (line...

mrshirts