There are two options you can pursue in NWChem:
1. Plane-wave Car-Parrinello molecular dynamics (CPMD)
2. Classical MD
We do not have force-fields for heavy atoms (I assume this is transition metals and heavier) so if you want to do classical MD you will need to develop those and add them.
You can definitely do CPMD, using thermostats or simulated annealing (heating). Note, CPMD will be considerably slower than classical MD (as it does DFT instead of force fields), so if it was computationally expensive to do MD it will be much more expensive for CPMD.
Bert
Quote:Mnahali Dec 16th 8:23 pmHi
We are going to study the behavior of a nano-cluster having 200 heavy atoms from zero Kelvin to its melting point using NWCHEM. Is there any code implemented in NWCHEM to study such cases. Using pure MD it needs vast time to converge at very low teperatures.
We appreciate any comment in advance.
Sincerely Yours
Masoud Nahali
SUT
masoud.nahali@gmail.com
alum.sharif.edu/~m_nahali |