Package Descriptions for Ubuntu

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  2. Template “ddtp-ubuntu-universe”
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5380 → 5389 of 76009 results First • • • Last
5380.
* Born-Oppenheimer Molecular Dynamics (BOMD)
* Ehrenfest Molecular Dynamics (EMD)
* PS extrapolation of initial wavefunction
* Time-reversible Always Stable Predictor-Corrector (ASPC) integrator
* Approximate Car-Parinello like Langevin Born-Oppenheimer Molecular Dynamics
 
Description
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Located in Package: cp2k
5381.
Mixed quantum-classical (QM/MM) simulations:
 
Description
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Located in Package: cp2k
5382.
* Real-space multigrid approach for the evaluation of the Coulomb
interactions between the QM and the MM part
* Linear-scaling electrostatic coupling treating of periodic boundary
conditions
 
Description
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Located in Package: cp2k
5383.
Further Features include:
 
Description
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Located in Package: cp2k
5384.
* Single-point energies, geometry optimizations and frequency calculations
* Several nudged-elastic band (NEB) algorithms (B-NEB, IT-NEB, CI-NEB, D-NEB)
for minimum energy path (MEP) calculations
* Semi-Empirical calculations including the AM1, RM1, PM3, MNDO, MNDO-d, PNNL
and PM6 parametrizations and density-functional tight-binding (DFTB), with
or without periodic boundary conditions
* Classical Molecular Dynamics (MD) simulations in microcanonical ensemble
(NVE) or canonical ensmble (NVT) with Nose-Hover and canonical sampling
through velocity rescaling (CSVR) thermostats
* Metadynamics including well-tempered Metadynamics for Free Energy
calculations
* Classical Force-Field (MM) simulations
* Monte-Carlo (MC) KS-DFT simulations
* HFX module for linear-scaling MD simulations using hybrid functionals
* Static (e.g. spectra) and dynamical (e.g. diffusion) properties
 
Description
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Located in Package: cp2k
5385.
CP2K does not implement Car-Parinello Molecular Dynamics (CPMD).
 
Description
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Located in Package: cp2k
5386.
Ab Initio Molecular Dynamics (data files)
 
Summary
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Located in Package: cp2k-data
5387.
CP2K is a program to perform simulations of solid state, liquid, molecular and biological systems. It is especially aimed at massively parallel and linear scaling electronic structure methods and state-of-the-art ab-inito molecular dynamics (AIMD) simulations.
 
Description
(no translation yet)
Located in Package: cp2k-data
5388.
This package contains basis sets, pseudo-potentials and force-field parameters.
 
Description
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Located in Package: cp2k-data
5389.
package change history notification tool
 
Summary
outil de notification de changement dans l’historique d'un paquet
Translated by Łukasz Zemczak
Located in Package: cpan-listchanges
5380 → 5389 of 76009 results First • • • Last

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