Miscellaneous |
Version lineage of this tool (guids ordered most recent to oldest) |
toolshed.g2.bx.psu.edu/repos/chemteam/tleap/tleap/21.10+galaxy0 (this tool) |
tleap |
Requirements (dependencies defined in the <requirements> tag set) |
name | version | type |
ambertools | 21.10 | package |
Additional information about this tool |
cp '${tleap_in}' '${output_tleap_in}' && mkdir out && tleap -f '${tleap_in}' > '${output_tleap}'
Functional tests |
name | inputs | outputs | required files |
Test-1 |
tleap_cmds_0|tleap_cond|arg_filename: oldff/leaprc.ff14SB tleap_cmds_0|tleap_cond|tleap_cmd: source tleap_cmds_1|tleap_cond|file_source|arg_filename: frcmod.ff14SB tleap_cmds_1|tleap_cond|file_source|file_source_selector: builtin tleap_cmds_1|tleap_cond|tleap_cmd: loadAmberParams tleap_cmds_2|tleap_cond|file_source|arg_filename: frcmod.ionsjc_tip4pew tleap_cmds_2|tleap_cond|file_source|file_source_selector: builtin tleap_cmds_2|tleap_cond|tleap_cmd: loadAmberParams tleap_cmds_3|tleap_cond|file_source|arg_filename: ZAFF.prep tleap_cmds_3|tleap_cond|file_source|file_source_selector: history tleap_cmds_3|tleap_cond|tleap_cmd: loadAmberPrep tleap_cmds_4|tleap_cond|file_source|arg_filename: ZAFF.frcmod tleap_cmds_4|tleap_cond|file_source|file_source_selector: history tleap_cmds_4|tleap_cond|tleap_cmd: loadAmberParams tleap_cmds_5|tleap_cond|loadPdb_assign: mol tleap_cmds_5|tleap_cond|arg_filename: sarscov2_helicase_ZincBindingDomain.pdb tleap_cmds_5|tleap_cond|tleap_cmd: loadPdb tleap_cmds_6|tleap_cond|arg_atom1: mol.114.ZN tleap_cmds_6|tleap_cond|arg_atom2: mol.5.SG tleap_cmds_6|tleap_cond|tleap_cmd: bond tleap_cmds_7|tleap_cond|arg_variable: mol tleap_cmds_7|tleap_cond|arg_container: box tleap_cmds_7|tleap_cond|arg_dim: 12 tleap_cmds_7|tleap_cond|tleap_cmd: set tleap_cmds_8|tleap_cond|arg_variable: mol tleap_cmds_8|tleap_cond|arg_ion1: Cl- tleap_cmds_8|tleap_cond|arg__ion1: 0 tleap_cmds_8|tleap_cond|arg_ion2: Na+ tleap_cmds_8|tleap_cond|arg__ion2: 0 tleap_cmds_8|tleap_cond|tleap_cmd: addIons tleap_cmds_9|tleap_cond|arg_unit: mol tleap_cmds_9|tleap_cond|tleap_cmd: saveAmberParm tleap_cmds_10|tleap_cond|arg_unit: mol tleap_cmds_10|tleap_cond|tleap_cmd: savePdb |
name: value name: value |
ZAFF.prep ZAFF.frcmod sarscov2_helicase_ZincBindingDomain.pdb value |