NanoEngineer-1 Version 1.1.1 – Still A Go-To In Ubuntu 24.04

Above: A six-stranded triple-crossover (TX) DNA Junction (again). See Ned Seeman's ACS interview for more background (also again).

With great thanks to Bryan Bishop for keeping his github account alive, a very old version of NE1 sitting on a fresh install of Ubuntu 24.04.

Sixteen years (!) since its release, it's still something I return to regularly because it does a very specific set of operations very well (I'd say that even if I didn't help with the development). Having made the leap on one of my machines to get used to anything new in 24.04 ("Noble Numbat." And re-testing all my other usual apt-gets to see what else I'm using from a decade ago that still has a chance of loading), trying NanoEngineer-1 (NE1) was on my short list of "if this doesn't work, I ain't upgrading" apps.

Bryan Bishop's github repo for Version 1.1.1 is alive (some highlights from the old gallery included) and the program is still kicking with this new install. I note that googling "NanoEngineer-1" now takes you to his page first above others, which is great.

This post is just an FYI – NE1 still runs like a charm. From his download link and how-to, it's a simple few steps.

My only installs on 24.04 include:

sudo apt-get install mesa-utils libx11-dev

And I'm not entirely sure about needing the libx11-dev. The snippet below taken from the github readme will have you running:

# download the ready-made chroot archive (600 MB)
wget http://diyhpl.us/~bryan/irc/nanoengineer/nanoengineer-chroot.tar.gz

# extract the chroot
tar -zxvf nanoengineer-chroot.tar.gz

# mount these things if you want the GUI to work
for i in etc/resolv.conf tmp proc dev; do sudo mount --bind /$i nanoengineer-chroot/$i; done

# allow connections from other uids over the local X11 socket
xhost +local:

# jump in
sudo chroot nanoengineer-chroot/

# now run nanoengineer
su nanoengineeruser -c "python ~/code/nanoengineer/cad/src/main.py"

And with that, NE1. No effort to optimize, I've not tried loading a REALLY BIG mmp file to see what might crash, but I'm happy to have at least three or four more years of access to my old mmp ("molecular machine part") files before, at worst, jumping to VirtualBox.

Update: 24 February 2025

Because its use has come up in some recent twitter/X discussions (1, 2), adding the compilation of the good olde NE1 simulator engine to the mix to make NE1 fully-operational (albeit it a bit slow).

For the record, this process was written up for myself and others by the great Matt Moses. The sim owes its origin (talking waaay back) to the also great J. Storrs Hall.

From a fresh command line (or not, I'm just going through the rigorous process), the following:

sudo mount -t proc none proc
sudo mount -o bind /tmp tmp
sudo chroot ~/nanoengineer-chroot
su nanoengineeruser
cd code/nanoengineer/sim/src
make clean
make
touch *.pyx
make clean
make pyx
cd ../../cad
mkdir bin
cp ../sim/src/sim.so ./bin
cd ~
python /home/nanoengineeruser/code/nanoengineer/cad/src/main.py

And you should be able to minimize, adjust, and do simulations. When set to ND1 and not GROMACS. And on a single core. I told you it was old.

A NanoEngineer-1 Note (DNA Conversion Site, Recent Article, Related Links)

Above: A six-stranded triple-crossover (TX) DNA Junction. See Ned Seeman's ACS interview for more background.

Having just mentioned it in the context of making publication-quality pretty pictures, another brief note thanks to a citation request on the NanoEngineer Development/User Group (groups.google.com/group/nanoengineer-dev).

There's a website hosted at bionano.physics.illinois.edu for the conversion of NE-1 DNA mmp files to all-atom pdb ("Molecular Dynamics Simulation of Custom DNA Nanostructures Created by NanoEngineer-1") and NE-1's FNANO08 proceedings article ("NanoEngineer-1 – A CAD-based molecular modeling program for structural DNA nanotechnology") was included (with thanks to its use by German Barcenas) in the recent International Journal Of Molecular Sciences article "Molecular Dynamic Studies of Dye–Dye and Dye–DNA Interactions Governing Excitonic Coupling in Squaraine Aggregates Templated by DNA Holliday Junctions."

The bionano site is a dramatic improvement from the NAMOT + sed'ing I worked up many years ago while getting something DNA-related stood up.

As a still-not-irregular user myself, I can appreciate the small hurdles needed to keep the program upright in modern OSs (or the need to just run VirtualBox and be done with it) – therefore noting both Bryan Bishop's dev page (worth the visit to github for the preserved gallery alone!) and Bruce Allen's Molecular Dynamics Studio effort and sourceforge-available download.

Evaluating The Friction Of Rotary Joints In Molecular Machines

Howard Lovy's name came across my calendar (happy birthday!) and Josh Hall published a fresh post to "Where is my Flying Car?" – seems like a perfect time to post an everything-new-is-still-new-for-the-first-time-type update.

Published way back in 2017 in Molecular Systems Design & Engineering; reportedly one of the most-read Q3 2017 articles to boot. Also my first foray into arxiv territory for those limited in their journal access (arxiv.org/abs/1701.08202).

Tad Hogg*a Matthew S. Moses*b and Damian G. Allis*c

a. Institute for Molecular Manufacturing, Palo Alto, USA
b. Independent Consultant, Lafayette, USA
c. Department of Chemistry, Syracuse University, Syracuse, USA

Abstract: A computationally-efficient method for evaluating friction in molecular rotary bearings is presented. This method estimates drag from fluctuations in molecular dynamics simulations via the fluctuation–dissipation theorem. This is effective even for simulation times short compared to a bearing's energy damping time and for rotation speeds comparable to or below typical thermal values. We apply this method to two molecular rotary bearings of similar size at 300 K: previously studied nested (9,9)/(14,14) double-walled carbon nanotubes and a hypothetical rotary joint consisting of single acetylenic bonds in a rigid diamondoid housing. The acetylenic joint has a rotational frictional drag coefficient of 2 × 10^-35 kg m2 s^-1. The friction for the nested nanotubes is 120 times larger, comparable to values reported by previous studies. This fluctuation-based method could evaluate dissipation in a variety of molecular systems with similarly rigid and symmetric bearings.

Mol. Syst. Des. Eng., 2017, 2, 235-252 (10.1039/C7ME00021A, direct link)