chemfiles Files

Modern library for chemistry file reading and writing

Status: Beta

Brought to you by: luthaf

The interactive file manager requires Javascript. Please enable it or use sftp or scp.
You may still browse the files here.

Name	Modified	Size	InfoDownloads / Week
Parent folder
README.md	2015-05-31	391 Bytes	0
Version 0.2.tar.gz	2015-05-31	240.4 kB	0
Version 0.2.zip	2015-05-31	307.4 kB	0
Totals: 3 Items		548.2 kB	0

Add basic geometrical operations on vectors and implement basic periodic boundaries condition with the UnitCell::wrap function;
Use VMD molfile plugins as a format provider to read trajectories. The following formats are added through Molfile:
- PDB;
- Gromacs gro;
- Gromacs xtc;
- Gromacs trj;
- Gromacs trr;
- CHARMM dcd;
Implement bonds detection

Source: README.md, updated 2015-05-31

You Might Also Like

MongoDB Atlas runs apps anywhere

Deploy in 115+ regions with the modern database for every enterprise.

MongoDB Atlas gives you the freedom to build and run modern applications anywhere—across AWS, Azure, and Google Cloud. With global availability in over 115 regions, Atlas lets you deploy close to your users, meet compliance needs, and scale with confidence across any geography.

Start Free

MongoDB Atlas runs apps anywhere

Deploy in 115+ regions with the modern database for every enterprise.

Start Free

Recommended Projects

Molecular Viewer and Editor in Java
MolStart is a molecular structure viewer and editor in Java. MolStart reads xyz, PDB, tinker, car and Gaussian input files. MolStart also includes force field parameters for protein and DNA atomic typing to add Hydrogen atoms.
PyPES Library
The PyPES library is a python-based library of high quality semi-global potential energy surfaces for 50 molecules, each containing 3-6 atoms. The PyPES code enables the generation of energy derivatives to 6th order about any point on the potential energy surface in a range of common...
exiftool
Perl library and command-line application for reading, writing and editing meta information (EXIF, IPTC, XMP, and more) in a wide variety of file formats (JPEG, TIFF, PNG, PDF, RAW, and more).
MPQC
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
sf (Simple Features)
sf is an R package that implements “simple features” (standardized vector spatial data) for R. It allows spatial vector data (points, lines, polygons etc.) to be represented as records in data frames (or tibbles) with geometry list columns, and performs spatial operations (geometry operations,...

chemfiles Files

Modern library for chemistry file reading and writing

Get an email when there's a new version of chemfiles