Repository revision
10:da6bd1975a71

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

Generate MD topologies for small molecules tool metadata
Miscellaneous
using acpype
ambertools_acpype
toolshed.g2.bx.psu.edu/repos/chemteam/ambertools_acpype/ambertools_acpype/21.7+galaxy0
21.7+galaxy0
None
True
Version lineage of this tool (guids ordered most recent to oldest)
toolshed.g2.bx.psu.edu/repos/chemteam/ambertools_acpype/ambertools_acpype/21.10+galaxy0
toolshed.g2.bx.psu.edu/repos/chemteam/ambertools_acpype/ambertools_acpype/21.7+galaxy0 (this tool)
toolshed.g2.bx.psu.edu/repos/chemteam/ambertools_acpype/ambertools_acpype/21.3+galaxy0
toolshed.g2.bx.psu.edu/repos/chemteam/ambertools_acpype/ambertools_acpype/21.0+galaxy0
toolshed.g2.bx.psu.edu/repos/chemteam/ambertools_acpype/ambertools_acpype/20.15+galaxy1
toolshed.g2.bx.psu.edu/repos/chemteam/ambertools_acpype/ambertools_acpype/20.15+galaxy0
toolshed.g2.bx.psu.edu/repos/chemteam/ambertools_acpype/ambertools_acpype/19.11
toolshed.g2.bx.psu.edu/repos/chemteam/ambertools_acpype/ambertools_acpype/19.0.1
toolshed.g2.bx.psu.edu/repos/chemteam/ambertools_acpype/ambertools_acpype/19.0
ambertools_acpype
Requirements (dependencies defined in the <requirements> tag set)
name version type
ambertools 21.7 package
acpype 2021.02.05.22.15 package
Additional information about this tool
ln -s '$input1' ./input1.${input1.ext} &&
        acpype -i './input1.${input1.ext}'
            -n '$charge'
            -b base
            -m '$multiplicity'
            -a '$atomtype'
            -c '$charge_method'
            -o gmx
    
None
False
Functional tests
name inputs outputs required files
Test-1 input1: JZ4.mol2
charge_method: bcc
save_gro: True
name: value
name: value
JZ4.mol2
value
Test-2 input1: LigA_output.mol2
charge_method: user
save_gro: False
name: value
LigA_output.mol2
value