Generate MD topologies for small molecules tool metadata

Miscellaneous

Name: Generate MD topologies for small molecules

Description: using acpype

Id: ambertools_acpype

Guid: toolshed.g2.bx.psu.edu/repos/chemteam/ambertools_acpype/ambertools_acpype/21.10+galaxy0

Version: 21.10+galaxy0

Version command string: None

Display in tool panel: 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 (this tool)

toolshed.g2.bx.psu.edu/repos/chemteam/ambertools_acpype/ambertools_acpype/21.7+galaxy0

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)

Requirements:

name

version

type

ambertools

21.10

package

acpype

2021.02.05.22.15

package

Additional information about this tool

Command:

ln -s '$input1' ./input1.${input1.ext} &&
        acpype -i './input1.${input1.ext}'
            -n '$charge'
            -b base
            -m '$multiplicity'
            -a '$atomtype'
            -c '$charge_method'
            -o gmx

Interpreter: None

Forces a history refresh: 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