[gmx-users] Quantum-mechanical calculation of Ryckaert-Bellemans constants

Nikita Polyakov burnnick_g at rambler.ru
Mon Apr 5 16:11:01 CEST 2004

Hello all!
I'd like to calculate some Ryckaert-Bellemans constants for opls force 
field to import them in ffoplsaabon.itp.
Which quantum-mechanic program I can use? 
And how should I translate results of this program (energies) to 
And what kind of strategy can you suggest?

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