WebJun 14, 2024 · The fix gcmc command takes an argument overlap_cutoff, which is the smallest accepted separation distance between two atoms. Similarly, it would be … WebFeb 23, 2024 · fix gcmc was originally conceived for studying diffusion of atoms or small molecules in confined environments where the problems you are experiencing do not manifest. it is not a good fit for the kind of systems that you are describing.
[lammps-users] GCMC/NVT with fix rigid command
WebRestart, fix_modify, output, run start/stop, minimize info No information about this fix is written to binary restart files. None of the fix_modify options are relevant to this fix. This fix is not invoked during energy minimization. Restrictions This fix is part of the MC package. It is only enabled if LAMMPS was built with that package. WebCommands that currently use molecule templates include: fix deposit fix pour fix rigid/small fix shake fix gcmc fix bond/react create_atoms atom_style template The ID of a molecule template can only contain alphanumeric characters and underscores. A single template can contain multiple molecules, listed one per file. costco main office seattle
[BUG] attempt_molecule_deletion_full in fix gcmc gives wrong …
WebNov 22, 2024 · [email protected] Dear all, I’m now trying to use fix gcmc command in my simulation. My simulation box is cubic (with 555nm^3) and contains a water droplet in the center. Besides the droplet, there is some void space. Before running this control file, I’ve run my simulation in NVT … WebDec 20, 2024 · You are free to use fix widom with fix npt or any other fix you like. However, for the purposes of calculating chemical potential using Widom insertion, the difference between NVT and NPT is order O (1/N) i.e. not important. Given that, there is no good reason to use fix npt with fix widom. WebFeb 13, 2024 · I am using widom particle insertion method to compute chemical potential and using fix gcmc method to insert the water molecules in my system. My simulations run perfectly and in the end I write my data file using write_data command so that I can use the written data for further simulation run time. costco main street mashed potatoes