QuickIce v4.5.0

This release (v4.5.0) introduced the liquid phase custom molecule/solute insertion function to QuickIce and integrated CLI and GUI entry point. To highlight, the GUI now have:

• Six-tab workflow (Ice, Hydrate, Interface, Custom, Solute, Ion) with complete cross-tab data flow and source dropdowns
• Multi-atom molecule placement with all-atom overlap checking, rotation matrices, concentration-based count, and seeded RNG

See the latest guide of using the binary version in https://github.com/molmdl/quickice/blob/v4.5/README_bin.md
Linux executable: quickice-v4.5.0-linux-x86_64.tar.gz
Windows executable: quickice-v4.5.0-windows-x86_64.zip

Full Changelog: v3.5...v4.5

QuickIce v4.0.0 GUI (fix 1)

This release (v4.0.0) introduced two new functions to the QuickIce GUI:

1. Generation of methane hydrate and THF hydrate
2. Inserting NaCl of specified concentration into the liquid phase of a generated interface

Both supporting GROMACS ready exports.

Linux executable: quickice-v4.0.0-linux-x86_64.tar.gz
Windows executable: quickice-v4.0.0-windows-x86_64.zip

(The previous PBC issues and atom overlap have been resolved)

Full Changelog: v3.5...v4.0fix1

QuickIce v3.5.0 GUI

This release (v3.5.0) fixes a critical bug in the interface builder and introduced several improvements.

Linux executable: quickice-v3.5.0-linux-x86_64.tar.gz
Windows executable: quickice-v3.5.0-windows-x86_64.zip

What's Changed

• Merged PR to resolve #12 to fix critical bug in the interface builder (discontinued lattice across PBC)
• Added IAPWS density for ice Ih,
• Introduced the interface builder to CLI interface (source release only)
  Full Changelog: v3.0...v3.5

QuickIce v3.0.0 GUI

This release (v3.0.0) introduces a simple ice-water interface builder into the GUI.

Linux executable: quickice-v3.0.0-linux-x86_64.tar.gz
Windows executable: quickice-v3.0.0-windows-x86_64.zip

Full Changelog: v2.1.1...v3.0

QuickIce v2.1.1 GUI

Bug fix release.

Adding the polygon of metastable state Ice Ic into the phase diagram for clarity.

Linux executable: quickice-v2.1.1-linux-x86_64.tar.gz
Windows executable: quickice-v2.1.1-windows-x86_64.zip

Full Changelog: v2.1...v2.1.1

QuickIce v2.1.0 GUI

Add Gromacs input export (gro+top+itp) output with AMBER-FF compatible TIP4P-Ice topology

Linux executable: quickice-v2.1.0-linux-x86_64.tar.gz
Windows executable: quickice-v2.1.0-windows-x86_64.zip

Full Changelog: v2.0...v2.1

QuickIce v2.0.0 GUI

See README.md for system requirement.

Experimental binary version for Linux and Windows are also provided in this release:

• Linux binary:
  • Download quickice-v2.0.0-linux-x86_64.tar.gz under "Assets".
  • How to use the binary:
    1. extract the tarball: tar xfz quickice-v2.0.0-linux-x86_64.tar.gz
    2. cd to the package directory: cd package
       • On local linux machine with full features: ./quickice-gui/quickice-gui
       • Remotely via ssh, enable the 3D viewer if the system support: QUICKICE_FORCE_VTK=true ./quickice-gui/quickice-gui
• Windows executable (via github actions):
  • Download quickice-v2.0.0-windows-x86_64.zip under "Assets".
  • How to use the binary:
    1. extract the package
    2. go to package\quickice-gui, double-click quickice-gui.exe to launch the GUI.

Full Changelog: https://github.com/molmdl/quickice/commits/v2.0