I am just starting my research on Molecular Dynamics simulation using the LAMMPS Software.
It would be great if you guys help me with Computer Configuration.(Need to buy Computers )
My research is to conduct a comprehensive fundamental computational and experimental studies of COOH functionalized SWCNT/Epon RPCs to understand the phenomenal changes in atomic bond formation by,
- determining the interfacial bond density by equilibrating the interface at various temperatures,
- by introducing cross-linking by hand between SWNT and polymer to develop various cross-
link densities to determine the effects of interfacial chemistry on friction force during CNT
pull-out, and
- to compare the trend in shear strength obtained from molecular
simulations with experiments at nanoscale.
FAROOQ SYED
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I am just starting my research on Molecular Dynamics simulation using the
LAMMPS Software.
It would be great if you guys help me with Computer Configuration.(Need to
buy Computers )
what you describe below is a research plan and that is not very
helpful to define what kind of computer you want to buy. you will have
to do a lot more homework to figure out what kind of system you have
to simulate for that (how large what kind of model) and make some
benchmarks to assess how well those calculations will parallelize and
on what kind of hardware those will run most efficiently. this is not
something that people can just tell you off the top of their heads.
on top of that, for any kind of hardware purchase, further information
is needed:
- what is the available budget?
- where will the hardware be housed (office, lab, data center)?
- what are the expectations in terms of durability, reliability?
- are those computers to be operated and maintained by IT staff or by
scientists, students or HPC experts
- are those going to be machines that need to be integrated into a
facility shared with other users (and will there be other calculations
running on them)? or are those supposed to be standalong
desktops/workstations?
under perfect circumstances, i would suggest to get a Cray XC-30
machine, but i suspect that is a bit beyond your expectations and
budget. http://www.cray.com/Products/Computing.aspx 
axel.