[MMTK] atomtype search

[hinsen at cnrs-orleans.fr]

On 31.03.2004, at 05:24, Takefumi SORA wrote:

> 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?
>
In general, no. The choice of atom type is part of the parametrization 
process for a force field. If they could be determined by a simple 
algorithm, then one would make that algorithm part of the force field 
specification. There are force fields that do not need atom type 
parameters, but the Amber force field used in MMTK is not one of them.

One can of course come up with heuristic procedures for guessing atom 
types, and some do exist. However, I am not aware of any that could 
reproduce the 'official' atom type set correctly.

Konrad.