Hello!
I parametrize new rather simple ligand for MD calculation.
So first of all I`ve optimized geometry and got RESP charges using
ab initio QM-calculations. Then I`ve chosen parameters for bonds and angles
by analogy with similar ones reproduced
in gaff.dat file. And at this point my question has arisen.
Is it appropriate to use equilibrium bond lengths and angle values from
gaff.dat file or it's better to use
equilibrium values obtained from my QM geometry optimization?
Many thanks!
Dmitri Nilov,
Lomonosov Moscow State University
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Received on Wed May 20 2009 - 12:30:58 PDT
