Repository revision
0:3de1359b86cc

Repository 'tleap'
hg clone https://toolshed.g2.bx.psu.edu/repos/chemteam/tleap

Build tLEaP tool metadata
Miscellaneous
Build tLEaP
interactively build and run tLEaP files to set up systems with AmberTools
tleap
toolshed.g2.bx.psu.edu/repos/chemteam/tleap/tleap/21.10+galaxy0
21.10+galaxy0
tleap -h
True
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}'
         
None
False
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