[BUG] GROMACS hybrid topology file is lost when protocol used position restraints
lohedges opened this issue · 0 comments
lohedges commented
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.