Is there an example run file for lammps ?

velocirobbie / make-graphitics

GNU General Public License v3.0

39 stars 16 forks source link

Is there an example run file for lammps ? #9

Open peabreu opened 2 years ago

peabreu commented 2 years ago

Hello, I searched but I could not find an example run of lammps using the generated parameters. Did I miss it ? If not could you provide an example with states what functions are used for each parameter in an OPLS run ? Thanks, Paulo E. Abreu

yel21 commented 1 year ago

Hello, @peabreu

Have you found an example of the input LAMMPS file with the functions that should be used for the computer simulation?

Best regards, Victor

peabreu commented 1 year ago

Hello Victor, Sorry for the delay in answering your query. Unfortunately I have not. Have emailed the people in the project and haven't received any kind of reply. I had to shelve my project of converting the generated topology to a suitable gromacs format. This project might be dead... All the best Paulo