Sunday, July 3, 2016

Upgrades to Molecular Dynamics Studio in Progress

One bad design decision I made was to use numerical atomtypes instead of the alphanumeric atomtypes the rest of the world uses. I did this to try to speed up achieving my masters thesis. At the time I had a lot of stuff happening in my life. Hopefully Summer of 2016 will be the Summer of Upgrades. The prototype changes for the WINDOWS uploaded to the SourceForge site.The new functionality is as follows:

1. Us the CFF91.frc file as provided with MSI2LMP as distributed with LAMMPS is now the standard.
2. PACKMOL now carries the alphanumeric atomtypes through from the MMP files to the final MMP file created.
3. The NanoEngineer-1 CAD tool now puts the alphanumeric atomtypes in the MMP file.

This upgrade includes the newest version of PACKMOL and MSI2LMP. I am working on building a
multithreaded PACKMOL EXE so we can make use of multi-threaded processors.

As always, if you use the tools please send me comments. I know I don't always answer. but I hope to solve that problem this summer.

I intend/hope to have Linux and OSX versions of PACKMOL and MSI2LMP upgraded by 15 July, 2016.

I have no time frame for a Linux NanoEngineer-1 yet.   This has to be built from a different source tree and suffers more from and tool ignorance.