tLEaP

Building and executing AmberTools tLEaP scripts in isolated working directories.

The TLeap class provides an isolated Python wrapper to build, parameterize, and execute AmberTools tleap commands safely without cluttering the global working environment.

Added in version 1.0.0.

API documentation

Follow this link for a detailed description of the input arguments, raised errors, and returned objects: molsysmt.third_party.tleap.TLeap.

Basic usage

Let’s inspect the TLeap wrapper interface:

import molsysmt as msm

tleap_tool = msm.third_party.tleap.TLeap
print('TLeap wrapper class:', tleap_tool)

TLeap wrapper class: <class 'molsysmt.third_party.tleap.tleap.TLeap'>

See also

• Build peptide: Procedural peptide builder with molsysmt.build.build_peptide().

• Convert: Converting molecular system forms with molsysmt.basic.convert().