md

Name: md
Author: jinzhezenggroup

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How to install md?

jinzhezenggroup/computational-chemistry-agent-skills/md

$npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill md

Installs into the current project.

Summary

Prepare ASE molecular-dynamics workflow tasks with backend-agnostic controls. Use when the user needs finite-temperature trajectories with explicit ensemble, timestep, thermostat, and output policies.

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SKILL.md

1	# ASE MD Workflow (Subskill)
2
3	## Scope
4
5	This subskill prepares MD workflow tasks only.
6
7	It should generate:
8
9	- ASE MD workflow script
10	- ensemble/integrator/thermostat settings
11	- trajectory/output policy
12
13	## Must provide
14
15	- structure input
16	- selected backend adapter
17	- timestep and number of steps
18	- ensemble intent and temperature policy
19
20	## Usually should be explicit
21
22	- pressure/barostat policy when relevant
23	- initial velocity policy
24	- checkpoint/restart policy
25
26	## Expected output
27
28	1. MD workflow script/layout
29	1. MD control summary
30	1. assumptions and unresolved choices
31	1. handoff note to `dpdisp-submit` if execution is requested

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