Download MCPRO for 32-bit Linux — Jorgensen Research Group, Yale

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MCPRO is licensed software.

MCPRO 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: 3.3
Released: May 2020
Download: 186.8 MB
Price: Free, academic

i About this build

For 64-bit Intel/AMD systems. The programs are 32-bit, so the 32-bit runtime is needed first: sudo apt install libc6-i386 lib32z1 lib32stdc++6 csh. This is the newest MCPRO there is — May 2020.

Untested by us. If you run it, please tell us how it went — we will say so here.

Manuals: MCPRO 2.3. The newest manual written is for 3.2 and ships inside the Linux download as MCPROman320.pdf — there is no 3.3 manual.

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, within a one-mile radius of a single location. 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.

32-bit Linux build

Before you start, you need 32-bit runtime libraries (the MCPRO executables are 32-bit i386)csh

Install the 32-bit runtime and csh

The MCPRO executables are 32-bit i386 binaries, so a 64-bit system needs the 32-bit compatibility runtime. Without it you get No such file or directory for a file that is plainly there — the missing piece is the 32-bit loader, not MCPRO. The driver scripts are written in csh.
```
sudo apt install libc6-i386 lib32z1 lib32stdc++6 csh
```
Unpack it somewhere with a short path

MCPRO shares BOSS's fixed-width path handling, so keep both the install and your working directories short.
```
cd ~
tar xzf mcpro1020.tar.gz
```
Point MCPROdir at the install

Add this to your shell profile so it persists. The scripts find everything through it.
```
setenv MCPROdir ~/mcpro        # csh/tcsh
export MCPROdir=~/mcpro        # bash/zsh
```
Read the bundled notes before the first run

mcpro/README explains which executable to use: mMCPRO is the normal one, and aMCPRO reads ligand alpha values with 800 codes at the end of the Z-matrix. The manuals are in mcpro/MCPROman/ — MCPROman320.pdf is the newest, written for 3.2. Test jobs, including the protein–ligand FEP examples, are in mcpro/testjobs/.
```
ls $MCPROdir/testjobs
```

Worth knowing before you start: we have not run either MCPRO build ourselves, so these steps come from the bundled readme rather than from a run of our own. MCPRO shares BOSS's habit of printing success after a step has failed — check that the files you expected are actually there and not zero bytes. If you get it working, tell us and we will say so here.