Charmm, AMBER, user specified (through force field markup language, FFML), QM/MM calculations with Empirical Valence Bond (EVB); Framework based (GNUStep/cocoa); SCAAS for spherical boundary conditions
Automated molecular topology building service for small molecules (< 99 atoms). GROMOS, GROMACS, CNS formats with validation Repository for molecular topologies and pre-equilibrated systems
Fast 2-D graphical molecule builder and 3-D viewer. Contains simplified CHARMM for fast stable inaccurate optimization of single molecules up to 1000 atoms
Hybrid QM/MM COSMOS-NMR force field with fast semi-empirical calculation of electrostatic and/or NMR properties. 3-D graphical molecule builder and viewer.
Deneb is a powerful application capable of managing hundreds of projects, each containing hundreds of simulations applied to different samples,every one containing thousands of atoms.
Deneb interfaces with most relevant simulation packages (SIESTA, QE, VASP,etc.): Launch your simulation into a remote host with a single click, Deneb will monitor them for you and retrieve the outputs.
Discovery Studio is a comprehensive life science modeling and simulation suite of applications focused on optimizing the drug discovery process. Capabilities include, small molecule simulations, QM/MM, pharmacophore modeling, QSAR, protein-ligand docking, protein homology modeling, sequence analysis, protein-protein docking, antibody modeling, etc.
GoVASP is a sophisticated graphical user interface for the Vienna Ab-Initio Simulation Package (VASP). GoVASP comprises tools to prepare, perform and monitor VASP calculations and to evaluate and visualize the computed data.
GPIUTMD stands for Graphic Processors at Isfahan University of Technology for Many-particle Dynamics. It performs general purpose particle dynamics simulations on a single workstation, taking the advantage of NVIDIA CUDA GPUs to attain a level of performance equivalent to hundreds of processors on a fast cluster.
General-purpose Molecular Dynamics highly optimized for GPUs. Includes various pair potentials, Brownian dynamics, dissipative particle dynamics, rigid body constraints, energy minimization, etc...
OPLS-AA, MMFF, GBSA solvent model, conformational sampling, minimization, MD. Includes the Maestro GUI which provides visualization, molecule building, calculation setup, job launching and monitoring, project-level organization of results and access to a suite of other modelling programs.
Materials Studio is a software environment that brings the materials simulation technology to desktop computing, solving key problems throughout the R&D process.
MedeA combines leading experimental databases and major computational programs like the Vienna Ab-Initio Simulation Package (VASP), LAMMPS, GIBBS with sophisticated materials property prediction, analysis, and visualization.
Also includes action-based algorithms (Stochastic Difference Equation in Time and Stochastic Difference Equation in Length) and locally enhanced sampling.
Sophisticated 3-D molecule builder and viewer, advanced structural analytical algorithms, full featured molecular modeling and quantitation of stereo-electronic effects, docking and the handling of complexes.
Web server to determine automatically parameters and topologies for small organic molecules, for use with the CHARMM all atoms force field. Files can be used with CHARMM and GROMACS.
Free for academic. CHARMm licence required for commercial usage.
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Tags: List of software for molecular mechanics modeling, Telekomunikasi Sains, 464, Daftar/Tabel software for molecular mechanics modeling This is a list of computer programs that are predominantly used for molecular mechanics calculations, Min Optimization MD Molecular Dynamics MC Monte Carlo REM Replica exchange method QM Quantum mechanics Imp Implicit water GPU GPU accelerated, Y Yes, I Has interface, Name View 3D Model Builder Min MD MC REM QM Imp GPU Comments License Websi, List of software for molecular mechanics modeling, Bahasa Indonesia, Contoh Instruksi, Tutorial, Referensi, Buku, Petunjuk pasar, pts-ptn.net