Automates ab initio molecular dynamics simulations with VASP for finite-temperature trajectories.
npx skills add https://github.com/Hello-QM/catgo-LRG --skill vasp-md
Please help me install this Agent Skill. Skill: vasp-md Source: https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/vasp-md Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill vasp-md
Ab initio molecular dynamics (AIMD) with VASP enables finite-temperature exploration of structural stability, diffusion, and reaction dynamics in materials by computing forces from DFT at finite temperatures.
Submit an AIMD job at 600 K using VASP with MD settings and analyze the resulting trajectory.
High-intent search queries and answers about installing and using this skill.
Ab initio molecular dynamics with VASP computes forces from DFT to explore finite-temperature diffusion, thermal stability, and reaction dynamics. You submit an AIMD job by specifying MD settings like NSW, POTIM, and TEBEG/TEEND to generate a trajectory for analysis.
Yes, NVT and NVE ensemble simulations are supported for materials science scenarios. NVT uses a thermostat via the SMASS parameter to maintain constant temperature, while NVE allows energy conservation to study natural finite-temperature dynamics and thermal stability.
Setting up an AIMD trajectory calculation requires standard VASP MD parameters including NSW for steps, POTIM for time step, TEBEG and TEEND for temperature control, and SMASS for thermostat settings. The Skill automates input generation, execution, and trajectory output.
Trajectory analysis post-processes MD run outputs by parsing trajectory files generated by VASP. It extracts structural properties, energies, and temperatures from the finite-temperature dynamics simulation data to provide insights into materials behavior and reaction progression.
Yes, VASP is required as the backend calculator to obtain finite-temperature trajectories. The Skill automates input setup and post-processing via CatGo workflow integration, but VASP must execute the DFT force calculations locally or on your cluster.
The best way to study thermal stability and reaction dynamics is running AIMD simulations at target temperatures, such as 600 K. This Skill automates the workflow from input setup through post-processing, generating trajectory and energy outputs for structural analysis.
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