diff --git a/transformato/bin/init_energies.sh b/transformato/bin/init_energies.sh new file mode 100644 index 00000000..027e3115 --- /dev/null +++ b/transformato/bin/init_energies.sh @@ -0,0 +1,14 @@ +path=$1 + +cd ${path} +pwd +hostname + + +istep=lig_in_vacuum +python openmm_run.py -env vacuum -odcd ${istep}.dcd -sim False &> vacuum_init_energies_out.log + +# test + +istep=lig_in_waterbox +python openmm_run.py -env waterbox -odcd ${istep}.dcd -sim False &> waterbox_init_energies_out.log diff --git a/transformato/state.py b/transformato/state.py index 0026ba40..28529d80 100644 --- a/transformato/state.py +++ b/transformato/state.py @@ -488,6 +488,16 @@ def _copy_omm_files(self, intermediate_state_file_path: str): shutil.copyfile( omm_simulation_submit_script_source, omm_simulation_submit_script_target ) + omm_init_energies_submit_script_source = ( + f"{self.configuration['bin_dir']}/init_energies.sh" + ) + omm_init_energies_submit_script_target = ( + f"{intermediate_state_file_path}/init_energies.sh" + ) + shutil.copyfile( + omm_init_energies_submit_script_source, omm_init_energies_submit_script_target + ) + elif self.configuration["simulation"]["free-energy-type"] == "rbfe": # parse omm simulation paramter