I have previously used the charmm2lammps tool to generate LAMMPS inputs multiple times, specifically for simple protein systems. For those systems, I was able to create LAMMPS input from a PSF+PDB using a single top_{}.rtf and par_{}.prm file. However, I am now facing a challenge with a more complex protein system that includes multiple ligands. I need to generate LAMMPS input for this system, but I'm unsure how to efficiently manage multiple RTF and PRM files in the charmm2lammps.pl script.
Is there a way to enable the script to read multiple RTF and PRM files, or perhaps a method to merge several RTF and PRM files into one? While it is possible to manually modify these files, I find the process of repeatedly doing so each time I add a new ligand to be inefficient and seemingly redundant. Any suggestions or solutions would be greatly appreciated.
- Badges
- Science topic
- Similar topics
- Computer Communications (Networks)
- Simulators