Hello everyone,
I have made a tobermorite structure in materials studio transformed the file to lammps readable via msi2lmp tool when an error occurred saying: torsion parameters not found for ob-st-oh-ho.
Here, ob = bridging oxygen, st = silicon in tetrahedron, oh = oxygen bonded in water, ho = hydrogen bonded in water.
My question is, if I want to parametrize the CVFF potential for my usage, where do researchers get these parameters from? Any direction would be immensely helpful.
Regards,
Baig
Hello everyone,
I have made a tobermorite structure in materials studio transformed the
file to lammps readable via msi2lmp tool when an error occurred saying:
torsion parameters not found for ob-st-oh-ho.
Here, ob = bridging oxygen, st = silicon in tetrahedron, oh = oxygen
bonded in water, ho = hydrogen bonded in water.
My question is, if I want to parametrize the CVFF potential for my usage,
where do researchers get these parameters from? Any direction would be
immensely helpful.
look up the publication that describes the CVFF force field and it will
contain the recipe for finding those. mind you, force field
parameterization can be a very tedious process that combines (sometimes)
vague rationalizations of simple concepts, with tedious parameter sweeps
and testing simulations as well as a good deal of intuition and
(occationally) black art.
axel.