[MMTK] atomtype search

Takefumi SORA sora.takefumi at jri.co.jp
Wed Mar 31 05:24:56 CEST 2004


Hi,

I have a question about applying forcefield.
In current MMTK, we must define atomtype every forcefield
like this:

amber_atom_type = {CH3: 'CT', HH31: 'HC', HH32: 'HC', HH33: 'HC',
		   CBond: 'C', O: 'O'}

Is there a plan that MMTK find and set atomtype by means of 
atomname and connection(bond) infomation after user's selecting
forcefield name.

And is it possible technologically?

Takefumi SORA



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