ClawHub

AutoMD-GROMACS

v5.0.0

AutoMD-GROMACS: AI-friendly molecular dynamics automation for GROMACS with workflow, enhanced sampling, special-system simulation, advanced analysis, and pub...

⭐ 0· 85·1 current·1 all-time
by@billwanttobetop
MIT-0
Download zip
LicenseMIT-0 · Free to use, modify, and redistribute. No attribution required.
Security Scan
Capability signals
CryptoCan make purchases
These labels describe what authority the skill may exercise. They are separate from suspicious or malicious moderation verdicts.
VirusTotalVirusTotal
Benign
View report →
OpenClawOpenClaw
Benign
high confidence
✓
Purpose & Capability
Name/description (AutoMD-GROMACS) match the included scripts, analyses, and docs. Declared required binaries (gmx, python3) and runtime needs (PyYAML) are appropriate for the stated MD workflows. The large set of scripts and documentation aligns with the claimed capabilities (workflows, enhanced sampling, analysis, visualization).
ℹ
Instruction Scope
SKILL.md and many scripts instruct the agent/user to run local scripts (scripts/*), use gmx and python3, and consult references/*. They also include explicit publish/upload steps (git, clawhub, scp) and automatic downloads (forcefields, martinize) in some scripts — these actions are expected for this domain but have side effects (network access, file writes). The instructions do not request unrelated system secrets or arbitrary file exfiltration, but they do encourage operations that can publish or upload the repository if executed.
✓
Install Mechanism
No opaque binary download URLs are embedded; SKILL.md suggests installing GROMACS via conda-forge or following the official manual, and PyYAML via pip. Where scripts auto-download forcefields or tools, the documentation references known project resources (MARTINI, martinize). There is a minor inconsistency between the registry-level 'no install spec' note and the SKILL.md's install guidance, but the install recommendations themselves are proportional and use mainstream sources.
✓
Credentials
The skill declares no required environment variables or credentials and only needs gmx/python3. Some workflows mention interactive login steps (clawhub login, git push) but do not require secrets be provided to the skill. No unexpected credentials or config paths are requested by the skill metadata or documentation.
✓
Persistence & Privilege
always is false and autonomous invocation is allowed (platform default). The skill does not request persistent platform-wide privileges or to modify other skills' configs. Several included docs give instructions for publishing the repository (git/clawhub) — these are user-driven actions, not automatic privileges embedded in the skill.
Assessment
This package is coherent with an AI-friendly GROMACS automation toolkit and appears to be what it claims. Before running anything: (1) ensure gmx and python3 come from trusted installs (conda-forge or upstream), (2) inspect any scripts that auto-download resources or call pip/git before executing them, (3) avoid running publish/push/remote-upload commands (clawhub, git push, scp) from untrusted hosts or without reviewing authorship, and (4) if you want to test, run scripts in a sandboxed environment (container/VM) and with network access disabled until you validate the code. If you need higher assurance, ask the author for a signed/reproducible release or test-run the scripts on a small dummy system first.

Like a lobster shell, security has layers — review code before you run it.

latestvk970wwpetsqz8bnbkgvzr60m8h84m8fr

License

MIT-0
Free to use, modify, and redistribute. No attribution required.
Termshttps://spdx.org/licenses/MIT-0.html

Runtime requirements

🧬 Clawdis
Binsgmx, python3

Comments