[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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