Download BOSS for Apple Silicon Macs — Jorgensen Research Group, Yale

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BOSS is licensed software.

BOSS is written by William L. Jorgensen and licensed by Cemcomco LLC. It is free to use under the non-profit licence, but it is not public-domain software: installing it means accepting a licence. The form below records that acceptance and then starts your download.

Version: 5.1
Released: August 2024
Download: 71.5 MB
Price: Free, academic

i About this build

For M1–M4 Macs. Everything BOSS needs is inside the download. The PDB/MOL converter and other older utilities run via Rosetta 2, which macOS offers to install automatically the first time.

The Intel-era utilities, including autozmat, run through Rosetta 2 — macOS offers to install it the first time one runs. That is the only extra piece.

Manuals: BOSS 5.1 · BOSS 4.9, for older installations · MCPRO.

1. Who is downloading it?

Stored as the licence record. We do not use it for anything else.

Full name Academic email Ending in .edu, or your university's or research institute's own domain. Institution or company Type of organization

2. Which licence applies to you?

Please read the one that covers your use before accepting it.

Non-profit / academic Read the licence (PDF) Install and use on any computers in one department of a college, university or other non-profit organization. More than one department needs a multi-department or site licence. Commercial / for-profit Read the licence (PDF) For use in a commercial organization. Cemcomco LLC sells this licence — please read it before installing, and contact us if your use falls under it.

I have read the licence I selected and I accept it. I understand that ticking this box is my acceptance of these terms, with the same effect as a signature.

Installing it

Install it, step by step.

Apple Silicon Mac

Before you start, you need Rosetta 2 (offered automatically; only for autozmat and the older tools)

Unpack it somewhere with a short path

Nothing to install first — the runtime BOSS needs ships inside the download. BOSS cannot handle paths longer than 80 characters and does not say so — it reports a missing file instead. A folder directly in your home directory is safe; a deep path inside iCloud Drive is not.
```
cd ~
tar xzf MacBOSS51_64-r1.tar.gz
```
Check for an old BOSS in your shell configuration

This catches almost everybody upgrading. The scripts run under csh, which re-reads ~/.cshrc, so an old setenv BOSSdir line there silently overrides whatever you set and you run your previous BOSS. The symptom is usually a confusing error about the wrong CPU type.
```
grep BOSSdir ~/.cshrc
```

Point BOSSdir at the new install

Add this to your shell profile so it persists.

setenv BOSSdir ~/boss        # csh/tcsh
export BOSSdir=~/boss        # bash/zsh

Check it computes

This optimises ethylene glycol and should print an energy in well under a second. If you see Optimized energy =, BOSS is working.
```
mkdir ~/bosstest && cd ~/bosstest
cp $BOSSdir/testjobs/consearch/etdiol.z .
csh $BOSSdir/scripts/xOPT etdiol
grep 'Optimized en' out
```

One thing no guide will tell you: BOSS's x* scripts do not check whether each step worked. A script can print a success message, exit cleanly and still leave you with an empty output file. Before trusting a run, check that the files you expected are actually there and not zero bytes.