How to perform MD calculations?

Message

MDrizzle · #1 Post by **MDrizzle** » Wed Nov 22, 2006 3:32 pm

Dear Sir or Madam,

Who could give a favor? I wish to do the constant temperature molecular dynamics. How could I set the input files. I tried many times but failed in keeping a constant temperature.

Thanks very much!

MDrizzle

xianghjun · #2 Post by **xianghjun** » Sun Nov 26, 2006 2:05 pm

Please see:
http://cms.mpi.univie.ac.at/vasp/vasp/n ... html#ex-md

mann · #3 Post by **mann** » Tue Dec 05, 2006 7:29 am

Dear Vasp users,

I still unable to perform MD for high temperature and pressure, can any one suggest me the proper script to perform MD of 8, 16 or 64 atoms using constant temperature MD.