[CPMD-list] System co-ordinates

Keta Jones ketajone at yahoo.com
Fri Apr 18 12:41:30 CEST 2003


Dear All,

I want to study some water molecules i.e. 30 water
molecules, but for writing an input file for CPMD
simulation, one needs the coordinates of 30 water
molecules.I will appreciate if someone kindly help
me how to get the coordinates.If classical MD is the
solution,please tell me the alternate methods as I
have no classical code for this.I am new to this area.

Thanks in advance,
Keta

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