[CPMD-list] water cpmd-input

sanjeev narooka sanjeev.narooka at rediffmail.com
Wed Dec 29 10:55:21 CET 2004


  
Dear all user,

can i have an cpmd-input file of 32 water molecules 
if somebody have the same please send me 
which was prepared in conjection with "moldy"
and was used in cpmd run and shows the velocity and coordinates 
discussed in axel kohlmeyer web page (water tutorial)
and please let me know what is the meaning of the term "at 1fs distance"
used by axel in his sentence.how can i set this 
"Archive the coordinates and velocities of the last  50 ps of the trajectory at 1 fs distance for later analysis and/or visualization."
thanks 
sanjeev
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