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338 Database entries




Ratings:    1  votes

cclib

cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages.


Ratings:    1  votes

cctbx

Computational Crystallography Toolbox


Ratings:    9  votes

pDynamo

pDynamo is an open source program library that has been designed for the simulation of molecular systems using quantum chemical (QC), molecular mechanical (MM) and hybrid QC/MM potential energy functions.


Ratings:    1  votes

SNF

SNF - the program for the quantum chemical calculation of vibrational spectra.


Ratings:    1  votes

joelib

A Java based cheminformatics (computational chemistry) library


Ratings:    2  votes

Vasp_TST-Tools

Vasp TST Tools contains source code and scripts for finding saddle points and evaluating transition state theory (TST) rate constants with VASP.


Ratings:    0  votes

CDA

Charge Decomposition Analysis for GAUSSIAN94, GAUSSIAN98 and GAUSSIAN03


Ratings:    0  votes

CDK

The Chemistry Development Kit (CDK) is a Java library for structural chemo- and bioinformatics.


Ratings:    0  votes

Cn3D

n3D is a helper application for your web browser that allows you to view 3-dimensional structures from NCBI's Entrez retrieval service.


Ratings:    0  votes

CONSCRIPT

CONSCRIPT is designed to generate Gouraud shaded isosurfaces of protein electron density for high quality presentation in journals.


Ratings:    0  votes

CP-Optimizer

An automatic procedure to perform geometry optimisation and harmonic frequency calculations using GAUSSIAN package


Ratings:    0  votes

Dockres

The program Dockres scans the result of Autodock.


Ratings:    0  votes

GAMESSPLUS

GAMESSPLUS is a module for the incorporation of charge models, generalized Born solvation models, electrostatic potential hessians for site-site representation of electrostatic embedding, combined QM/MM with the generalized hybrid orbital (GHO) boundary treatment at the ab initio HF level (GHO-AIHF) into the GAMESS code.


Ratings:    0  votes

GAMMA

A General Approach To Magnetic Resonance Mathematical Analysis (library)


Ratings:    0  votes

Ghemical-GMS

Ghemical GAMESS Extensions


Ratings:    0  votes

Intocham

Intocham: conversion from InsightII to Charm, Amber, or Moil


Ratings:    0  votes

mmtk

The Molecular Modelling Toolkit is a library for molecular simulations with a focus on biomolecular systems.


Ratings:    0  votes

OpenMM

OpenMM is a library which provides tools for modern molecular modeling simulation. As a library it can be hooked into any code, allowing that code to do molecular modeling with minimal extra coding.


Ratings:    0  votes

PDBCat

PDBCat can be used to manipulate and process PDB files using commonly available tools such as Perl, awk, etc.


Ratings:    0  votes

QMForge

QMForge is a program used to analyze the results of quantum chemistry (DFT) calculations. Gaussian 98/03, ADF, GAMESS (US), GAMESS (UK), PC-GAMESS, Jaguar, and ORCA files are supported.


Ratings:    0  votes

VASP_Data-Viewer

This is a scientific visualization package for examining output files generated by the Vienna Ab-initio Simulation Package.


Ratings:    0  votes

Asap

Asap is an Effective Medium Theory code for doing atomistic simulations of systems containing up to millions of atoms.


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