This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.
I just noticed that I get an error message at the start of the energy offset estimation with the newest code of the main branch:
could not open /cluster/work/igc/wsalome/hyd_set_vac_test/c_eoff/input/coord/REEDS_eoff_run_ssm_1.cnf!
CRITICAL read_input : opening configuration failed
ERROR
Could not find coordinate file: /cluster/work/igc/wsalome/hyd_set_vac_test/c_eoff/input/coord/REEDS_eoff_run_ssm_1.cnf
The script looks for an input file called coordinate_dir + "/" + cnf_prefix + "_ssm_" + str(ind + 1) + ".cnf", but the script copies it as coordinate_dir + "/" + cnf_prefix + "_ssm_s" + str(ind + 1) + ".cnf". To fix the issue, we just have to remove the 's' after 'ssm_' in the bash.copy_file command.
I just noticed that I get an error message at the start of the energy offset estimation with the newest code of the main branch:
The script looks for an input file called
coordinate_dir + "/" + cnf_prefix + "_ssm_" + str(ind + 1) + ".cnf", but the script copies it ascoordinate_dir + "/" + cnf_prefix + "_ssm_s" + str(ind + 1) + ".cnf". To fix the issue, we just have to remove the 's' after 'ssm_' in the bash.copy_file command.