MSMS 2.6.2

MSMS 2.6.2 for Linux 64-bit. It fixes crashes on large or unusual inputs, merges duplicate atoms instead of stopping, and runs -all_components in parallel. For inputs that 2.6.1 handled, the output is unchanged.

• Crashes fixed:
  • components with more than 2 million triangles;
  • molecules with around 100,000 atoms (stack overflow);
  • very large or very small spheres;
  • more than 253 components;
  • several error-recovery paths after numerical problems;
  • NaN at exact tangency;
  • long fields in the input file.
• Duplicate atoms (identical centres) are merged with a warning instead of stopping the run. Output keeps the input numbering.
• -all_components runs in parallel with OpenMP (OMP_NUM_THREADS), with the same output for any number of threads.

The tar file has a statically linked binary (msms.x86_64Linux2.2.6.2.staticgcc) that runs on any 64-bit x86 Linux, and a dynamic one that needs glibc 2.34 or later, libtirpc and libgomp.

For macOS and Windows, use MSMS 2.6.1 for now.

• Release notes: https://sannerlab.github.io/software/msms/release-notes.html
• Download page: https://sannerlab.github.io/software/msms/download.html

MSMS is free for non-commercial use; commercial use needs a license (sanner@scripps.edu).

SHA-256 of msms_i86_64Linux2_2.6.2.tar.gz: f9a0f9a6f20b47b7dd5064160aacb60e1e7b442026e425a3c689b4aca2c5b257

MSMS 2.6.1

MSMS 2.6.1 for Linux, macOS, Windows and Arm64. Free for academic use; commercial use needs a license (sanner@scripps.edu). https://sannerlab.github.io/software/msms/download.html

MGLTools tutorials

PMV and Vision tutorials (PDF) for MGLTools 1.5.6.

MGLTools 1.5.7

MGLTools 1.5.7 installers (Windows, macOS, Linux) and the patched Linux build (1.5.7p1, Nov 2022). https://sannerlab.github.io/software/mgltools/download.html

MGLTools 1.5.6

MGLTools 1.5.6 installers (Windows, macOS, Linux) and the patched Linux build (1.5.6p1, Nov 2022). https://sannerlab.github.io/software/mgltools/download.html

AutoSite tutorial data

Data (PDB 1STP) for the AutoSite tutorial: https://sannerlab.github.io/software/autosite/tutorials.html

ADFRsuite 1.0 tutorial data

Data for the ADFR and AGFR tutorials: https://sannerlab.github.io/software/adfr/tutorials.html and https://sannerlab.github.io/software/agfr/tutorials.html

ADFRsuite 1.0

ADFRsuite 1.0 (ADFR, AGFR, AutoSite, ADCP 1.0): Linux installer and tarball, macOS tarball, Windows installer. Install instructions: https://sannerlab.github.io/software/adfr/download.html

ADCP 1.1 Python packages (py37)

The Python 3.7 packages installed by the ADCP 1.1 scripts. pip index: https://sannerlab.github.io/pip/py37/ (always use --index-url, never PyPI: some names clash with unrelated PyPI projects).

ADCP preprint (2019)

ChemRxiv preprint of the 2019 ADCP paper and its supporting information.