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Home Applications on Alhambra Area of Chemistry

Area of Chemistry

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NameDescription
ABINITThis is a application designed to DFT calculations using pseudopotencials oriented study periodic systems.
AMBERSet of applications for mechanical calculations and molecular dynamics of proteins and nucleic acids.
BLASTApplication to make sequence alignments of proteins and nucleic acids.
CP2KApplication to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems.
CPMDCar-Parrinello Molecular Dynamics
CSDThe CSD records bibliographic, chemical and crystallographic information for organic molecules and metal-organic compounds
DOCKDocking of proteins.
GAMESSAb initio quantum chemistry package.
GAUSSIANQuantum Chemistry (ab-initio HF, DFT)
GROMACSSimulaciones de dinámica molecular de proteinas y ácido nucleicos.
HMMERSoftware suite for making and using Hidden Markov Models (HMMs) of biological sequences.
LAMMPSMolecular Dynamics Simulator
MrBayesMrBayes is a phylogenetic software used for determining the evolutive likelyhood of different species presenting common ancestors. This software is able to predict the appearing rates for each species from the differences between DNA segments of the considered species, through Montecarlo-type simulations over Markov Chains, .
NAMDParallel molecular dynamics code designed for high-performance simulation of large biomolecular systems
NWChemComputational chemistry package
ORCA
Quantum EspressoPlane-wave based cristalline structure software
SIESTAMethod and computer program implementation, to perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids
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