Author Archives: Dan Gezelter

EasyChem

EasyChem is a program designed to draw chemical molecules, written under Linux and using Gtk+ 2. Focus is on press-quality final drawings, drawing very easily ornaments (non-bonding electron pairs, …) and exporting to EPS/PDF formats with LaTeX fonts (Computer Modern). … Continue reading

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Posted in Molecule Viewers and Editors | Leave a comment

Opium: Pseudopotential generation project

Opium is a pseudopotential generation tool for planewave pseudopotential calculations in condensed matter. At present, it supports generation of pseudopotential formats suitable for CASTEP, ABINIT, PWSCF, Bh, and FHI98md. Find Opium: Pseudopotential generation project at: http://opium.sourceforge.net/

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Posted in Condensed Matter | Leave a comment

nemesis

nemesis is an open source, experimental, C++ finite element code, freely distributed under the terms of the GNU Public License. Find nemesis at: http://www.nemesis-project.org

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Posted in Engineering | Leave a comment

Math::MatrixReal

Math::MatrixReal is a nifty perl module for doing just about anything you could want with an NxN matrix, or vector of real numbers. Find Math::MatrixReal at: http://leto.net/code/Math-MatrixReal/

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Posted in Numerical Methods | Leave a comment

Dear Apple: open the iPhone!

My new iPhone is just about the most amazing piece of technology I’ve ever used. There’s just one problem: I hate hate hate the calculator. Apple’s normal desktop calculator on OS X is remarkably functional. It has the standard scientific … Continue reading

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Posted in Uncategorized | 9 Comments

AGM Build

A molecular builder and conformational editor. AGM Build can be used for interactive model preparation for molecular dynamics simulations, including association of atom types and partial charges. Features: * Geometry editing * Lattice building * Building of chain molecules (for … Continue reading

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Posted in Molecule Viewers and Editors | Leave a comment

jMATLAB

jMATLAB is an Eclispe based interpreter interface to linear algebra libraries. It is based on the notion of MATLAB. It provides MATLAB like scripting language for quick programming. It also provides ability to write toolboxes using java based plug-ins. Interface … Continue reading

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Posted in Linear Algebra | Leave a comment

Cool new software

A whole bunch of new software to highlight today: In our Engineering section, we have two new packages: OOFEM is an object oriented, parallel, multiphysics finite element code system for solving mechanical, transport and fluid mechanics problems, and ASCEND is … Continue reading

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Posted in Science, Software | 2 Comments

massXpert

This massXpert package aims to give mass spectrometrists a software package to simulate and analyze data obtained on linear (bio-)polymers. Users are empowered to define their polymer chemistry at a rather fine detail level. The new polymer chemistry definitions are … Continue reading

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Posted in Analytical | Leave a comment

Heat Capacity of Water

It is no secret to my students, family and friends that I’m now completely obsessed by the odd properties of water, including the anomalously high heat capacity. Here’s a neat parlor trick involving this water anomaly that is masterfully explained … Continue reading

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Posted in education, Fun, Science | 2 Comments