2017 activities poster available here

The 2017 ZCAM program is ready

The 2016 ZCAM program is now finished!

Reunión de Usuarios y Desarrolladores de Métodos de Simulación de Aragón

Links to Web sites for Codes used in Molecular Simulations

General Software

FFTW web site. FFTW is a C subroutine library for computing the discrete Fourier transform (DFT) in one or more dimensions, of arbitrary input size, and of both real and complex data (as well as of even/odd data, i.e. the discrete cosine/sine transforms or DCT/DST). We believe that FFTW, which is free software, should become the FFT library of choice for most applications.

Scientific Python

VMD, Graphics for large molecules

Other graphic packages. List.

Data Base

The Quixote Project, Data base for Quantum Chemistry calculations: Quixote is an international collaboration heavily relying on web connectivity and voluntary work by motivated researchers. The main objective/vision of the Quixote project is to design, test and deploy a modular, open source system of tools that allow computational chemistry data (now sitting in the darkness of individual hard-disks) to be organized, shared, and queried. This is to be achieved by using lightweight interdependent applications, semantic analysis of the data and linkability.

The Protein Data Bank

Classical Modeling

ESPRESSO web site. ESPResSo is a highly versatile software package for the scientific simulation and analysis of coarse-grained atomistic or bead-spring models as they are used in soft matter research, with emphasis on charged systems.

CCP5 Software and web site Collaborative Computational Projects in Condensed Matter, inc ludes DL_POLY Software and several other softwares.

MMTK Software and web site Molecular Modeling Tool Kit

Gromacs, Groningen Machine for Chemical Simulations

CHARMM, (Chemistry at HARvard Macromolecular Mechanics) is a program for macromolecular simulations, including energy minimization, molecular dynamics and Monte Carlo simulations.

Amber, "Amber" refers to two things: a set of molecular mechanical force fields for the simulation of biomolecules (which are in the public domain, and are used in a variety of simulation programs); and a package of molecular simulation programs which includes source code and demos.

NAMD, BioCore, developed by the Theoretical and Biophysics group at Urbana-Champaign

Electronic Structure

The ETSF web site. The ETSF is a knowledge center for theoretical spectroscopy carrying out state-of-the-art research on theoretical and computational methods for studying electronic and optical properties of materials. The ETSF gathers the experience and know-how of more than 200 researchers in Europe and the United States, facilitating collaborations and rapid knowledge transfer. The ETSF offers its expertise to researchers, industry, and students in the form of collaborative projects, free scientific software and training. Proposals to benefit from these services can be submitted at any moment, and are evaluated twice a year by an external scientific panel.
ETSF suite of codes:
The Abinit web site
The dp web site
The Exc web site
The Tosca web site
The Exciting web site
The Elk web site
The APE web site
The FHI web site
The ASE web site
The GPAW web site
The fleur web site
The JACAPO web site
The TURBOMOLE web site

The SIESTA code web site. SIESTA was born in 1996 to implement, in self consistent DFT, the order-N techniques developed for tight-binding in the early 1990s. Because order-N was carefully imposed in all the code, this was very efficient, specially for large systems and moderate precisions. Later, the need for higher precisions, and the addition of many new functionalities, imposed compromises to the order-N philosophy, but efficiency kept being one of SIESTA's strongest points.

The OCTOPUS code web site. Octopus is a scientific program aimed at the ab initio virtual experimentation on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the pseudopotential approximation. Octopus is free software, released under the GPL license, so you are free to use it and modify it. See also the The TDDFT web site.

Quantum Espresso Quantum ESPRESSO is an integrated suite of computer codes for electronic structure calculations and materials modeling at the nanoscale. It is based on density'functional theory, plane waves and pseudopotentials, both norm-conserving and ultrasoft.

The CPMD web site Parallelized plane waves-pseudopotential implementation of DFT theory.

The CP2K web site. CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials.

VASP web site. VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The approach implemented in VAMP/VASP is based on a finite-temperature local-density approximation (with the free energy as variational quantity) and an exact evaluation of the instantaneous electronic ground state at each MD-step using efficient matrix diagonalization schemes and an efficient Pulay mixing. The interaction between ions and electrons is described using ultrasoft Vanderbilt pseudopotentials (US-PP) or the projector augmented wave method (PAW). Both techniques allow a considerable reduction of the necessary number of plane-waves per atom for transition metals and first row elements. Forces and stress can be easily calculated with VAMP/VASP and used to relax atoms into their instantaneous groundstate.

WIEN2K web site. The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. WIEN2k is an all-electron scheme including relativistic effects and has many features.

The ADF site. The Amsterdam Density Functional software has a 30-year track record as a premium-quality quantum chemistry software package based on Density Functional Theory (DFT). It consists of the molecular DFT program ADF, the periodic DFT program BAND, the post-ADF COSMO-RS program for thermodynamics of liquids and the ReaxFF program for modeling chemical reactions

The GAUSSIAN site Hartree'Fock and DFT quantum chemistry.

NWChem The NWChem development strategy is focused on providing new and essential scientific capabilities to its users in the areas of kinetics and dynamics of chemical transformations, chemistry at interfaces and in the condensed phase, and enabling innovative and integrated research at EMSL. At the same time continued development is needed to enable NWChem to effectively utilize architectures of tens of petaflops and beyond.

Materials studio, by Accelerys.

Gamess US, by Mark Gordon´s group.

Gamess UK by CCP1. Both Gamess codes originate from the code written by Michel Dupuis in the 80´s. The codes have been since developed independently in the US and in the UK.