mkatouda / mol2tolt

File converter from mol2 file to Moltemplate LT file.

mol2tolt

Overview

Prepare Moltemplate LT file (.lt) from antechamber output mol2 file (.mol2) or acpype output Gromacs gro file (.gro) and itp file (.itp). mol2tolt.py works with Python 3.

Usage example

Mol2 -> Moltemplate

Input files

Mol2 file: rr-dihydroxyoctane.mol2

Note: Atom type of mol2 file (*.mol2) should be assigned by antechamber.

Command

$ python ./mol2tolt.py rr-dihydroxyoctane.mol2

Output file

Moltemplate LT file: rr-dihydroxyoctane.lt
Moltemplate LT file with removing first atom: rr-dihydroxyoctane-a.lt
Moltemplate LT file with removing last atom: rr-dihydroxyoctane-b.lt
Moltemplate LT file with removing first and last atoms: rr-dihydroxyoctane-c.lt

Gromacs -> Moltemplate

Input files

Gromacs gro file: rr-dihydroxyoctane_GMX.gro
Gromacs itp file: rr-dihydroxyoctane_GMX.itp

Command

$ python ./mol2tolt.py rr-dihydroxyoctane_GMX.gro

Output file

Moltemplate LT file: rr-dihydroxyoctane.lt
Moltemplate LT file with removing first atom: rr-dihydroxyoctane-a.lt
Moltemplate LT file with removing last atom: rr-dihydroxyoctane-b.lt
Moltemplate LT file with removing first and last atoms: rr-dihydroxyoctane-c.lt

License

The source code is licensed MIT. The website content is licensed CC BY 4.0,see LICENSE.