Dear Openmoltools team,
I've been trying to use openmoltools to simulate a neat liquid, yet I constantly get the wrong tleap commands that keeps on using tmp_filenames. Can someone help me understand why this might be happening? Thank you so much in advance for all your help.
I've just used the same line from test_amber.py, and each parameters have its absolute path to the filenames manually specified. tleap_cmd = amber.build_mixture_prmtop(mol2_filenames, frcmod_filenames, box_filename, prmtop_filename, inpcrd_filename, water_model=None)
Additional version info: I'm currently using python 3.6.5, Openeye 4.5.9, and current openmoltools.
Dear Openmoltools team, I've been trying to use openmoltools to simulate a neat liquid, yet I constantly get the wrong tleap commands that keeps on using tmp_filenames. Can someone help me understand why this might be happening? Thank you so much in advance for all your help.
I've just used the same line from test_amber.py, and each parameters have its absolute path to the filenames manually specified.
tleap_cmd = amber.build_mixture_prmtop(mol2_filenames, frcmod_filenames, box_filename, prmtop_filename, inpcrd_filename, water_model=None)Additional version info: I'm currently using python 3.6.5, Openeye 4.5.9, and current openmoltools.RESULT :