Thanks for the replay. Is the hybridization used during MD calculations
in any ways?
Guanglei
Bill Ross wrote:
>>I had the type defined in frcmod (as well as all
>>related parameters). Is this equivalent to issuing addAtomTypes command?
>
>
> No. Ideally the amber parm/frcmod format would include
> hybridization, but since it doesn't, the info is given
> by means of addAtomTypes.
>
> Bill
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Received on Mon Apr 19 2004 - 22:53:00 PDT
