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| DL_POLY | dl-poly | DL_POLY_4 is general purpose serial and parallel molecular dynamics simulation software developed at Daresbury Laboratory by I.T. Todorov. The software is the property of the Science & Technology Facilities Council (STFC). | ||||||||
| DL_MONTE | dlmonte | Monte Carlo simulation of condensed phases. | ||||||||
| DL_MESO | dl_meso | DL_MESO is a general purpose mesoscopic modelling package developed at Daresbury Laboratory for CCP5 by M. A. Seaton. The software is the property of the Science & Technology Facilities Council (STFC). | ||||||||
| DL-FIND | dl-find | DL-FIND is a modern, flexible geometry optimiser to be included in or interfaced to quantum chemistry software. Algorithms include minimisation, transition state search, reaction path optimisation (NEB), conical intersection optimisation and population-based optimisation (genetic algorithm, stochastic search). | ||||||||
| DL_CG | dlcoarse | Coarse grained dynamics | ||||||||
| DiGS - Distributed Grid Storage | digs | DiGS is a distributed-data management system that combines commodity storage resources — such as file servers and SRM resources — into a large-scale, unified file repository, which is presented to the end-user through an easy-to-use, lightweight client toolkit. | ||||||||
| DiffractionImage | diff_image | Software for viewing diffraction images | ||||||||
| DIATOMICS | diatomics | Codes for the calculation of rovibronic spectra of diatomic molecules | ||||||||
| DFT repository | libdftr | The DFT repository is a module that offers the widest possible range of electron density functionals. Additional functions are offered to manage and query a functional. | ||||||||
| DCSE-PRMAT/PFARM | prmat-dcse | The Daresbury/Belfast parallel electron-atom scattering package for many-electron atoms and ions, currently undergoing a major upgrade as part of a HECToR DCSE project | ||||||||
| CUTEst | cutest | A fortran 90 successor to the widely-used CUTEr optimization test environment. CUTEst comprises an interface to a large collection of test examples, and interfaces to many linear and nonlinear optimization packages. | ||||||||
| CRYSTAL | crystal | The CRYSTAL Code | ||||||||
| ChemShell-Q-Chem interface | chemshell_qchem | Service, documentation and extension of the ChemShell-Q-Chem interface. | ||||||||
| ChemShell | chemsh | ChemShell is a computational chemistry environment, based on the Tcl interpreter. While it supports standard quantum chemical or force field calculations, its main strength lies in hybrid QM/MM calculations. | ||||||||
| CcpNmr web applications | ccpnmrweb | This project deals with web applications related to CCPN. It contains the web interface code for the FormatConverter, and the ACPYPI software for automatic generation of topology files for small ligands. | ||||||||
| CCPN ChemComp resource | ccpn-chemcomp | This repository contains chemical component (ChemComp) XML files for the CCPN 2.0 (and higher) framework. These files are based on the remediated wwPDB database, and are maintained by the PDBe group at the EBI. | ||||||||
| CCPForge | ccpforge | CCPForge is a collaborative software development environment tool for the Collaborative Computational Projects. This project tracks the development and maintenance of the CCPForge service. | ||||||||
| CCP-EM | ccpem | An initial project for the recently funded CCP-EM for biological electron cryo-microscopy. | ||||||||
| CCP-BioSim | ccpbiosim | An initial project for the recently funded CCP-BioSim for biomolecular simulation. | ||||||||
| CCP6 test | ccp6test | CCP6 test project | ||||||||
| CCP4 Gui Project | ccp4i2 | CCP4 (macromolecular crystallography) GUI | ||||||||
| CCP14 Archive | ccp14_archive | Archive of all CCP14 content | ||||||||
| Catalytic Combustion Model | singch | Modelling combustion in a single catalytic channel. Code written in Fortran. | ||||||||
| CASTEP | castep | UK Academic distribution of plane-wave pseudopotential code CASTEP | ||||||||
| Buildbot UI | bbotui | Provides an accessible user interface to configuring Buildbot Master/slaves. The long term goal would be to front a buildbot hosting service where users can configure/monitor/manage buildbot instances. | ||||||||
| Atom in jellium | ainj | Solve the model system of an atom in jellium using density functional theory and local self-interaction correction. | ||||||||
| Asynchronous Algorithms | async | This project aims to enable a step change in the performance of a wide range of real world appli- cations, by applying and improving existing asynchronous algorithms for large sparse systems (evolution), and developing and analyzing entirely new asynchronous algorithms (revolution). The project will develop prototype software implementations of these algorithms which demon- strate both scalability and reliability. In the implementation of the software we will address the diversity of hardware platforms and programming models which will be found in future gener- ations of machines. Another key aspect will be to exploit the inherent fault-tolerant nature of asynchronous algorithms to help address the need to cope with frequent hardware failures in extremely large machines. The software will be integrated into our two exemplar users’ applications (VOX-FE and SmartGrids), enabling them to carry out entirely new science as a result of enhanced problem resolution and reduced time to solution. We will disseminate the results of the project to wider communities, via publication of algorithms and making available open source software. VOX-FE is a voxel based FE software. By using voxel based FEA software each CT-voxel can be converted directly into a finite element. This has a number of advantages, apart from its simplicity, creating FE meshes which preserve the models geometry and can be made very rapidly. We have developed our own voxel-based FE software (VOX-FE) that can comfortably analyze models with over 100 million elements (more than two orders of magnitude greater than most commercial software) allowing inclusion of very fine details in the models. We have also developed a sophisticated graphical user interface that allows the complex loading regimens that are inevitably present in biomechanical analyses to be readily applied to the model geometry, and the resultant 3D stress and strain patterns to be visualized easily. | ||||||||
| ASEArch:RAL-NA | asearchralna | Algorithms and Software for Emerging Architectures (ASEArch) is a EPSRC-funded Collaborative Computational Project (CCP). This project contains contributions from the Numerical Group at STFC Rutherford Appleton Laboratory. | ||||||||
| AMAZON-CC | amazon-cc | Shallow water solver development at MMU. | ||||||||
| ALMaSS | almass | ALMaSS the Animal, Landscape and Man Simulation System is a comprehensive landscape scale simulation system for investigating the effect of changes in landscape structure and management on the population size and distribution of animals in real or artificially designed landscapes. The ALMaSS project is designed as a collaborative open project aiming to provide the following: • open project by providing opportunity for international collaboration regarding ALMaSS models over the internet; • transparency in modelling and model testing; • to facilitate the reproducibility of scientific results; • freely available source and public availability and reusability of scientific data; • public accessibility and transparency of scientific communication. | ||||||||
| aKMC | kmc | Adaptive KMC code | ||||||||
| Agent-Based Microbial Ecology Simulator | abmes | A simulator for combining microbes in a defined environment to simulate interactions between microbe growth and their abiotic and biotic environment. | ||||||||
| Advanced Research Computing Toolkit | arcg | Advanced Research Computing parallel benchmarking and diagnostic suite. | ||||||||
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