molecular dynamics studio online with Winfy

We have hosted the application molecular dynamics studio in order to run this application in our online workstations with Wine or directly.

Quick description about molecular dynamics studio:

This is a collection of software modifications created to integrate NanoEngineer-1, PACKMOL and MSI2LMP for the purpose of easily creating molecular dynamics cells. NanoEngineer-1 is a molecular CAD software written by Nanorex and provides the user an easy way to create molecules, while the software modifications allow the user to type atoms using multiple force fields. PACKMOL can generate a random collection of molecules using the molecule templates from NanoEngineer-1 thus providing the initial MD cell. Modifications to PACKMOL allow the atom type data to be passed through to the MSI2LMP software. MSI2LMP creates a LAMMPS input file based on class I or class II force fields. MSI2LMP was modified to use numerically coded force field data generated by NanoEngineer-1. The MMP file format was extended and integrated into all three software applications.

http: //www.nanoengineer-1.net

http: //www.ime.unicamp.br/~martinez/packmol/

http: //lammps.sandia.gov/.

Features:

• Molecular CAD capability via NanoEngineer-1
• Manually type atoms based on the CFF91 Atomistic force field
• Create molecule templates using NanoEngineer-1
• Generate an MD cell using PACKMOL and multiple molecule templates
• Generate a LAMMPS Geometry Input File using MSI2LMP

Audience: Science/Research.
User interface: OpenGL, Qt.
Programming Language: Fortran, Python, C++, C.
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