[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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