diff --git a/src/sire/morph/_repex.py b/src/sire/morph/_repex.py index d350a4870..8edbd6057 100644 --- a/src/sire/morph/_repex.py +++ b/src/sire/morph/_repex.py @@ -104,8 +104,8 @@ def replica_exchange( pressure1 = ensemble1.pressure() delta = beta1 * ( - nrgs1[1] - nrgs1[0] - (pressure1 * (volume1 - volume0) * N_A) - ) + beta0 * (nrgs0[0] - nrgs0[1] - (pressure0 * (volume0 - volume1) * N_A)) + (nrgs1[1] - nrgs1[0]) + (pressure1 * (volume1 - volume0) * N_A) + ) + beta0 * ((nrgs0[0] - nrgs0[1]) + (pressure0 * (volume0 - volume1) * N_A)) from math import exp