How to use the Buckingham potentials
    lml... at gmail.com 
    lml... at gmail.com
       
    Tue Sep 16 22:24:13 UTC 2008
    
    
  
I notice that there is a Buck4range, close to the format of
Buckingham, but it is for different range. How can I use the
Buckingham potentials as the following format (gromacs has this kind
of Buckingham potentials)?
V(r) = A* EXP(-B*r)-C/r^6
By the way, I want to use the the unit in my input,  kcal/
mol*Angstrom, for C instead of the default angstrom*K_e. How can I
input for this?  I try [angstromkcalmol], but it fails.
Thanks a lot!
Limin
    
    
More information about the CP2K-user
mailing list