Repository dedicated to generate topology files for GROMACS. This program was written from the LigParGen script written by Jorgensen's group.
RUN PROGRAM in terminal using:
python -m gentopol -f file.pdb -o 3 -r RES
| Molecules | CODE |
|---|---|
| Butane | BUT |
| Pentane | PNT |
| Hexane | HEX |
| Heptane | HPT |
| Cyclehexane | CHX |
| Benzene | BZN |
| Toluene | TOL |
| Pentanoic Acid | PAC |
| Pyridine | PYR |
| Thiophene | TPH |
| Naphthalene | NAP |
| Anthracene | ANT |
| Chrysene | CRY |
| Phenol | PHL |
| Tetrahydrofuran | THF |
| Nitrophenol | NPH |
| Chloroform | CHL |