I use Amber to do similar calculations. It's distributed as a free set of analysis and preparatory programs called AmberTools, which is the V15 software cited,

I use Amber to do similar calculations. It's distributed as a free set of analysis and preparatory programs called AmberTools, which is the V15 software cited, and a licensed simulation program, which is v10. Interestingly, that is a super old version (usually it's released every other year or so with the number corresponding to the year)