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