Downloads (1-4 of 4)

1. A Python Script for Siesta Structure/Coordinate Block Generation

   Downloads | 06 Jan 2020 | Contributor(s):: Kamalpreet Singh

   Siesta Structure/Coordinate Block Generation This script will read a .xyz file and prepare a coordinate file for Siesta. The coordinate block can be copied directly to the clipboard or saved as a text file.

2. A Python Script For Energy Diagram Generation (CP2K NEB)

   Downloads | 16 Dec 2019 | Contributor(s):: Kamalpreet Singh, Oleksandr Voznyy

   This python script utilizes the .ener file generated by an NEB calculation performed in CP2K (quantum chemistry and solid-state physics software package) to generate the corresponding energy diagram alongside the appropriate raw data.

3. Facio

   0.0 out of 5 stars 

   Downloads | 25 May 2008 | Contributor(s):: Masahiko Suenaga

   Facio is a 3D-graphics program for molecular modeling and visualization of quantum chemical calculations(GAMESS and Gaussian). It is a GUI for FMO (Fragment MO) calculation. Selected features include: (1) From a PDB file, create GAMESS/FMO input with 4 mouse clicks. (2) Manual fragmentation for...

4. Molecular Workbench: An Interface to the Molecular World

   5.0 out of 5 stars 

   Downloads | 25 Jun 2006 | Contributor(s):: Charles Xie

   The Molecular Workbench software is a free, open-source modeling and authoring program specifically designed for use in science education. Powered by a set of real-time molecular simulation engines that compute and visualize the motion of particles interacting through force fields, in both 2D and...