# free chemist

of the hour:

Reinhard Maurer

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

###### Computational Crystallography Toolbox

###### 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.

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

###### A Java based cheminformatics (computational chemistry) library

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

###### Charge Decomposition Analysis for GAUSSIAN94, GAUSSIAN98 and GAUSSIAN03

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

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

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

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

###### The program Dockres scans the result of Autodock.

###### 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.

###### A General Approach To Magnetic
Resonance Mathematical Analysis (library)

###### Ghemical GAMESS Extensions

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

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

###### 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.

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

###### 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.

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

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

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