Dear all,
I am wondering if anyone has computed the sp3-bonded BN using GROMACS?
I am aware that GROMACS does not have boron in the force fields, and after much searching, I have only found some MD work on BN nanotubes.
The question of whether GROMACS has the BN force field has also been asked a few times in this mail list it seems.
The rest of the MD simulations on sp3-bonded BN are mostly employing the Tersoff potential.
Does anyone know where I can get more information on the ffbonded parameters, specifically the Urey-Bradley potential (k-theta and kUB constants) [eq. 4.56 in manual], and the harmonic force constant (kb) [eq. 4.34]?
Any info. is greatly appreciated.
Regards,
Kester
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