Integrated tools for molecular dynamics simulation data analysis in the MolDynGrid virtual laboratory
Oleksandr V. Savytskyi, Ievgen Sliusar, Semen O. Yesylevskyy, Sergii Stirenko, Alexander I. Kornelyuk · 2011
Existing molecular modeling software and different techniques of molecular dynamics trajectories analysis were evaluated in terms of subsequent integration into the MolDynGrid virtual laboratory services. GROMACS 4 molecular dynamics package contains the most comprehensive set of analytical programs, thus the standard analytical tools in MolDynGrid were based on this software. G_correlation tool was ported to GPU which dramatically increased its productivity. Scripting capabilities of VMD software were used for certain non-standard analysis techniques, while complex and computationally intensive techniques were implemented using Pteros molecular modeling library. Parallel execution of analytical programs was implemented in MolDynGrid by a set of internally developed scripts.