Bhusal, A. computational physicist

Research records · Lab notes

Research Library

A considered collection of paper-linked research records and practical computational notes. Follow a study from question to evidence, or take a method into your next project.

  1. 01

    Research record Reproducing a MOF-177 CO₂-capture study in LAMMPS

    A paper-linked GCMC/MD walkthrough: MOF-177 setup, force fields, pressure/temperature/humidity sweeps, RDF/MSD analysis, and an explicit archive audit.

    Updated 2026-07-13 · ~25 min · GCMC/MD · LAMMPS · Takeaway: distinguish published findings from archive-derived learning material.
  2. 02

    Lab Note SLURM patterns for molecular dynamics jobs

    Job-array patterns, checkpoint/restart discipline, and resource requests that keep long LAMMPS runs from wasting cluster time — or your patience.

    Updated 2026-07-13 · ~6 min · SLURM · LAMMPS · Takeaway: make restart and resource discipline part of the simulation method.
  3. 03

    Lab Note Knowing when a molecular dynamics run is equilibrated

    The convergence checklist that decides where equilibration ends and production begins: energy drift, block averaging, density plateaus, MSD linearity, and structural convergence.

    Updated 2026-07-13 · ~9 min · MD · Sampling · Takeaway: a result without an error bar hasn't been checked for equilibration.