protex.testsystems

Functions

`generate_complete_system`	Generate a protex system without predefined files and parameters.
`generate_eimh_oac_system`	Set up a solvated and parametrized system for EIMH/OAC.
`generate_h2o_system`	Set up a solvated and parametrized system for IM1H/OAC.
`generate_hpts_meoh_lj04_system`	Set up a solvated and parametrized system for IM1H/OAC/HPTS/MEOH.
`generate_hpts_meoh_system`	Set up a solvated and parametrized system for IM1H/OAC/HPTS/MEOH.
`generate_hpts_system`	Set up a solvated and parametrized system for IM1H/OAC/HPTS.
`generate_im1h_buta_system`	Set up a solvated and parametrized system for IM1H/BUTA.
`generate_im1h_fora_system`	Set up a solvated and parametrized system for IM1H/FORA.
`generate_im1h_oac_dummy_system`	Set up a solvated and parametrized system for IM1H/OAC.
`generate_im1h_oac_system`	Set up a solvated and parametrized system for IM1H/OAC.
`generate_im1h_proa_system`	Set up a solvated and parametrized system for IM1H/PROA.
`generate_single_hpts_meoh_system`	Set up a solvated and parametrized system for IM1H/OAC.
`generate_single_im1h_oac_system`	Set up a system with 1 IM1H, 1OAC, 1IM1 and 1 HOAC.
`generate_small_box`	Set up a solvated and parametrized system for IM1H/OAC.
`generate_tfa_system`	Set up a solvated and parametrized system for IM1H/OAC with tfa.
`load_charmm_files`	Read data from CHARMM files into OpenMM objects.
`setup_simulation`	Set up the OpenMM simulation object.
`setup_system`	Set up the OpenMM system.