Void Ab Initio Software

Soft for ab initio and MD simulating of water system. Contains program for ICE: construct ice, specific monte-carlo simulation, proton rearrangement calculations; for PDB-water: calculate rotation energy profile, for Effective Fragment. ...

A set of computational chemistry modules and programs to perform ab initio calculations of various properties of small molecules.The system will use GRID technology for large computations.The system will use C++ and Qt, running on Win32 and Linux. ...

This software searches the potential energy surface of small to medium size atomic systems for global minima using quantum ab initio techniques. It performs bond rotations and molecule translations and rotations on a Linux cluster with. ...

Ab Initio protein structure prediction methods generate numerous structural candidates, which are referred to as decoys. Calibur is an efficient tool for finding the decoy with the most number of neighbors within a threshold. ...

EVidenceModeler (aka EVM) combines ab initio gene predictions and spliced protein and transcript alignments into weighted consensus gene structure EVidenceModeler (aka EVM) combines ab initio gene predictions and spliced protein and transcript alignments into weighted consensus gene structure predictions..

PSI is an open-source program for computing molecular properties using high-accuracy, ab initio, quantum mechanical PSI is an open-source program for computing molecular properties using high-accuracy, ab initio, quantum mechanical models..

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. ...

DEXA is dedicated to providing post-experiment signal processing of DiffXAS signals. By combining ab initio theory with measured spectra, structural strain parameters may be extracted from the differential signals at an intrinsic, atomic. ...

almost - all atom molecular simulation toolkit - is a fast and flexible molecular modeling environment that provides powerful and efficient algorithms for molecular simulation, homology modeling, de novo design and ab-initio calculations.

Project for develop force fields with using ab-initio calculations.

Python interface to ab-initio HF/DFT code CRYSTAL09 (http://www.crystal.unito.

This software allows to analyze the contigs generated by ab initio assembly and it produce the scaffold of genome after manual curation.