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Search Results for sci-chemistry/votca-xtp

Results 1—54 of 54

sci-chemistry/gnome-chemistry-utils

Programs and library containing GTK widgets and C++ classes related to chemistry

sci-chemistry/votca

Versatile Object-oriented Toolkit for Coarse-graining Applications

sci-chemistry/chemex

Program to fit chemical exchange induced shift and relaxation data

sci-chemistry/chemtool

A GTK program for drawing organic molecules

sci-chemistry/chemical-mime-data

A collection of data files to add support for chemical MIME types

sci-chemistry/easychem

Chemical structure drawing program - focused on presentation

sci-chemistry/clashlist

Build lists of van der Waals clashes from an input PDB file

sci-chemistry/vmd

Visual Molecular Dynamics

sci-chemistry/surf

Solvent accesible Surface calculator

sci-chemistry/xds-bin

Software for processing single-crystal X-ray monochromatic diffraction data

sci-chemistry/cluster

Build lists of collections of interacting items

sci-chemistry/cara-bin

Analysis of NMR spectra and Computer Aided Resonance Assignment

sci-chemistry/procheck

Checks the stereochemical quality of a protein structure

sci-chemistry/xyza2pipe

Cross conversion environment of NMR spectra

sci-chemistry/suitename

The ROC RNA Ontology nomenclature and conformer-list development

sci-chemistry/autodock_vina

Program for drug discovery, molecular docking and virtual screening

sci-chemistry/wxmacmolplt

Chemical 3D graphics program with GAMESS input builder

sci-chemistry/mopac7

Autotooled, updated version of a powerful, fast semi-empirical package

sci-chemistry/autodock

A suite of automated docking tools

sci-chemistry/avogadro2

Advanced molecule editor and visualizer 2

sci-chemistry/molsketch

A drawing tool for 2D molecular structures

sci-chemistry/mpqc

The Massively Parallel Quantum Chemistry Program

sci-chemistry/msms-bin

MSMS very efficiently computes triangulations of Solvent Excluded Surfaces

sci-chemistry/aqua

Program suite in this distribution calculates restraint violations

sci-chemistry/pymol

A Python-extensible molecular graphics system

sci-chemistry/theseus

Maximum likelihood superpositioning and analysis of macromolecular structures

sci-chemistry/elem

periodic table of the elements

sci-chemistry/psi

Suite for ab initio quantum chemistry computing various molecular properties

sci-chemistry/molmol

Publication-quality molecular visualization package

sci-chemistry/ParmEd

Parameter and topology file editor and molecular mechanical simulator engine

sci-chemistry/bodr

The Blue Obelisk Data Repository listing element and isotope properties

sci-chemistry/molden

Display molecular density from GAMESS-UK, GAMESS-US, GAUSSIAN and Mopac/Ampac

sci-chemistry/tinker

Molecular modeling package that includes force fields, such as AMBER and CHARMM

sci-chemistry/namd

A powerful and highly parallelized molecular dynamics code

sci-chemistry/ksdssp

An open source implementation of sci-chemistry/dssp

sci-chemistry/modeller

Homology or comparative modeling of protein three-dimensional structures

sci-chemistry/openbabel

Interconverts file formats used in molecular modeling

sci-chemistry/molequeue

Abstract, manage and coordinate execution of tasks

sci-chemistry/gelemental

Periodic table viewer with detailed information on the chemical elements

sci-chemistry/GromacsWrapper

Python framework for Gromacs

sci-chemistry/probe

Evaluates atomic packing within or between molecules

sci-chemistry/propka

pKa-value prediction of ionizable groups in protein and protein-ligand complexes

sci-chemistry/threeV

3V: Voss Volume Voxelator

sci-chemistry/gromacs

The ultimate molecular dynamics simulation package

sci-chemistry/mustang

MUltiple STructural AligNment AlGorithm

sci-chemistry/pdbcns

Convert atom names for amino acids/nucleic acid bases between PDB and CNS format

sci-chemistry/gperiodic

Periodic table application for Linux

sci-chemistry/tm-align

Quick & Accurate Structural Alignment

sci-chemistry/pdbcat

Manipulate and process PDB files using tools such as Perl, awk, etc

sci-chemistry/raster3d

Generation high quality raster images of proteins or other molecules

sci-chemistry/MDAnalysis

A python library to analyze and manipulate molecular dynamics trajectories

sci-chemistry/moldy

Molecular dynamics simulations platform

sci-chemistry/pdbmat

Calculate Tirion's model from pdb structures

sci-chemistry/dssp

The protein secondary structure standard