Dear Paul,
I'm afraid currently there is no public method to get r0 and kb from
ForceField contribs. I have attached a C++ sample program which shows
how to get the information you need from a ROMol. Please feel free to
contact me if you need further help.
Cheers,
p.
On 09/29/2014 07:36
On 30/09/14 00:15, Paolo Tosco wrote:
I'm afraid currently there is no public method to get r0 and kb from
ForceField contribs. I have attached a C++ sample program which shows
how to get the information you need from a ROMol.
Ah! - His eyes opened!
Thanks very much.
P.
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