OpenBioSim/biosimspace

[BUG] GROMACS hybrid topology file is lost when protocol used position restraints

lohedges opened this issue · 0 comments

When adding position restraints we need to write a modified GROMACS topology file. Incorrectly, we always convert to the lambda = 0 state prior to writing the topology, rather than checking if this is FreeEnergyProtocol first, in which case the hybrid topology should be written.