Search Results for "ab"

...atomes also provides an advanced input preparation system for further calculations using well known molecular dynamics codes: - Classical MD : DL-POLY and LAMMPS - ab-initio MD : CPMD and CP2K - QM-MM MD : CPMD and CP2K atomes is developed by Dr. Sébastien Le Roux, research engineer for the CNRS Dr. Sébastien Le Roux works at the Institut de Physique et Chimie des Matériaux de Strasbourg.

DeepH-pack is the official implementation of the DeepH (Deep Hamiltonian) method described in the paper Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation and in the Research Briefing. DeepH-pack supports DFT results made by ABACUS, OpenMX, FHI-aims or SIESTA and will support HONPAS.

...MS Data Miner (MDM) is a freely available web-based software to analyze, process, validate, compare, and display output files from MS software, including Mascot (Matrix Science), Mascot Distiller (Matrix Science) and ProteinPilot (AB Sciex). It was developed to significantly decrease the data analysis time and to handle large proteomic studies. This open sourced system includes a spectra validation-system and automatically screenshot generation tool for Mascot-assigned spectra. In addition, a GO term analysis function and a tool for generating comparative data-reports are included. ...

The CCP1GUI project aims to develop a free, extensible Graphical User Interface to various computational chemistry codes developed by the worldwide academic community, with an emphasis on ab initio Quantum Chemistry codes.