Search Results for "linux script"

...ECTk is running under Linux and was developed under Linux Ubuntu. ECTk was developed with the aim to conduct experiments in electrochemistry with a great flexibility. In particular, ECTk can be extended to satisfy the needs for a particular application. It is for example possible to drive, besides a potensiostat, simultaneously other instruments like a rotating electrode set-up.

MatNMR is a highly flexible toolbox for processing 1D and 2D NMR/EPR spectra in MATLAB and creating high-quality 1D, 2D or 3D plots. Fully GUI and/or script-based.

Nature is an open source library for computing thermochemical and kinetic properties of complex gas mixtures. The library supports the CHEMKIN data format and a native script for defining complex gas mixtures. Nature is written in C# and does not depend on any third party tool or library. Nature interoperates natively with any .NET language including the FTN95: Fortran 95 compiler. The primary goal of the project is to deliver the open source that provides the foundation for potentially...

This is a simple Octave script which calculates the frequencies/normal modes from an nwchem generated hessian matrix. The advantage of having a separate script for this is that you can use the same hessian to calculate frequencies for different isotopic substitutions i.e. you only have to run one nwchem calculation. The script is finished in its current form in the sense that it is feature complete. Feel free to amend, translate, copy, steal etc. See the README in the code repository...

The basis sets included with ECCE have -- as far as I can tell -- not been updated for many years. In addition, many of the newer basis sets that come with nwchem aren't included, such as the def2- series. nwbas2ecce is a python script that aims to automate as much as possible of the conversion process of a nwchem basis set file into the files necessary for ECCE to included it in the basis set tool. The process isn't completely automatic, but I also believe that it shouldn't be to...

fluid.sh is a shell script which utilized wget to acquire fluid properties from the NIST Chemistry WebBook in a format suitable for further processing with shell scripts or e.g. xmgrace. It supports the full functionality provided by the website! The script takes the same input as command line arguments you need to enter on the web forms. It produces a ASCII text file containing the respective data points in columns headed by a well readable description. The advantage is that you do not...

RMol is an R script with a collection of functions to link information of SD/Molfile structure databases with powerful graph analysis packages in R.

The VRML97-Import-Script is a Python-Script, that extends the capabilities of Blender to import VRML97-Files. It supports Blender since version 2.42.

Plotamber is a Perl script for an easy and automated plotting of properties derived from molecular dynamics or minimization calculations done with Amber, NAMD or Charmm.