Hello everyone,
Thank you for your time in advance. I have been running an MD simulation where I compress my system for a large number of timesteps and achieve a realistic density for the material I am dealing with. The problem is that after this compression with the npt I need to decompress the system and take the pressure back to 1 atmosphere and LAMMPS seems to keep reporting “Must not have multiple fixes change box parameter x”. Can somebody guide me on what to do to finish one npt and then start another with the previous results? Once again, I appreciate your help
Need to “unfix” the first fix npt, unfix command — LAMMPS documentation, then can define a new one.
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