I need to simulate a salt diluted in a liquid electrolyte. My experience is with LAMMPS, but so far I only had coarse grained toy models, and setting up the force field was straightforward. Now I have a real molecule (>20 atoms), which I optimized quantum mechanically with MP2 and I have tried to run various tools to automatically get the parameters: VMD/topotool, ATB+moltemplate. Nothing really works and I need to tweak too many parameters by hand. So I am wondering whether or not to use an all-atoms design MD software such as Amber or Gromacs. Which one would be the best candidate for my study case considering the physical system? which one is more easy to use when it comes to infer the force field from QM results?

Thank you


  • $\begingroup$ A good question for matter modeling SE, probably better suited there than here. $\endgroup$
    – Buck Thorn
    Mar 31 at 10:07

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