Dear all
I have written a utility tool that converts amber topology to lammps data file since I felt amber2lammps.py is old.
I would like to present this to the LAMMPS community.
Thanks
Arun
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Hi @Arun_Srikanth1,
Best you can do is to open a PR to the LAMMPS github repo. You can make a local copy of the repo, make a git branch and add your script there. I notice that there are several dependencies of your script (MDA or some software like antechamber and parmchk2). Would you mind provide a link to developers or website of these software in the readme? I also don’t see any example in your repo.
Hi @Germain. Thank you!. Will provide the appropriate links. The example is in main.py for PVA polymer chain.
Have you looked into the tools Intermol and ParmEd as more generic solutions?
Improving or updating LAMMPS support there would not only improve the exchange of simulation setups with Amber, but also with other MD codes like Gromacs or Desmond. Insular solutions require less effort initially, but cause more maintenance work in the long run and also require redundant work.
A constant problem with tools converting between actively maintained software packages is that they all are moving targets and thus require constant updates.
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Hello Axel
Thank you for your reply. I checked the results with intermol, they are identical. The code I use does use parmed.
I am in the process of writing more conversion tools would definitely get in touch them.
Arun