Research in Scientific Computation - SERC

Approaches to overcome time limitation
• Modify interaction potential matrix in MD simulation
• Normal mode analysis
• Constrained multi body dynamics using Kane’s equations
T
M q v˙
= f q,
q˙
+ G q λ
( ) ( ) ( )
T
( ) ˙ = ( ) + ( )
g ( q ) = 0
M q q M q v G q µ
Gv + g / t = 0
M are the inertia and mass related terms for the residues, q is the generalized position
vector and v the velocity vector, f gives the forces due to different potentials and Coriolis
forces, and g is the constraint vector arising from geometry of the structure. G is the
constraint Jacobian with respect to the position vector.