Event Title
Comparison of Various Force Fields of GROMACS Using Polymer Matrix Systems
Faculty Mentor
Hye-Young Kim
Location
Farrar Hall, Room 131
Session
Session 3
Start Date
20-4-2012 10:45 AM
End Date
20-4-2012 11:45 AM
Description
A series of Molecular Dynamic (MD) simulations have been performed on a simple polymer matrix system using GROMACS (Groningen Machine for Chemical Simulations) software. The matrix system contains 100 polymer chains, each chain with 100 carbon atoms. One of the major components in the simulation is the force field used. MD simulations have been performed for the same system using various force fields that are already implemented to GROMACS in order to compare and understand how the formulations and parameters of each force field affect the simulation result.
Comparison of Various Force Fields of GROMACS Using Polymer Matrix Systems
Farrar Hall, Room 131
A series of Molecular Dynamic (MD) simulations have been performed on a simple polymer matrix system using GROMACS (Groningen Machine for Chemical Simulations) software. The matrix system contains 100 polymer chains, each chain with 100 carbon atoms. One of the major components in the simulation is the force field used. MD simulations have been performed for the same system using various force fields that are already implemented to GROMACS in order to compare and understand how the formulations and parameters of each force field affect the simulation result.