5.4 Parallel Molecular Trajectories
Visualization & Analytics (DPICT)
In any computational study of biomolecular systems, analysis and visualization play
a pivotal role in understanding and interpretation. Molecular dynamics
(MD) simulation studies of biomolecular systems, including proteins, nucleic acids,
are no exceptions to this rule. The recent advances in MD techniques like REMD
[53] generate multiple trajectory files whose size ranges in few gigabytes (GBs).
The present-day tools often find it difficult to load a trajectory of a few GB size as it
tends to occupy the entire CPU memory. The same problem is faced for loading
multiple trajectories simultaneously, since most of the codes do not support parallel
Fig. 12 High-throughput conformation generation and drug docking pipeline
364
R. R. Joshi et al.
Visualization & Analytics (DPICT)
In any computational study of biomolecular systems, analysis and visualization play
a pivotal role in understanding and interpretation. Molecular dynamics
(MD) simulation studies of biomolecular systems, including proteins, nucleic acids,
are no exceptions to this rule. The recent advances in MD techniques like REMD
[53] generate multiple trajectory files whose size ranges in few gigabytes (GBs).
The present-day tools often find it difficult to load a trajectory of a few GB size as it
tends to occupy the entire CPU memory. The same problem is faced for loading
multiple trajectories simultaneously, since most of the codes do not support parallel
Fig. 12 High-throughput conformation generation and drug docking pipeline
364
R. R. Joshi et al.