Hi,
Is it really essential that while using SPC water model, bond style of harmonic and angle style of harmonic/charmm must be used?..i wanted to use morse and cosine/squared respectively for accuracy…
Thanx in advance,
Chetan
Chetan,
SPC is a rigid model, so it does not matter what is the form of the bond or angle potential because you’ll have to keep it fixed with shake.
There are flexible SPC models, e.g. J Chem Phys 124, 024503 (2006). There you will see that water behavior is quite sensible to the
form/constants of the bond & angles.
I hope this helps,
vale
You can use whatever parameters and bond/angle styles
you want for your water. LAMMPS doesn't care.
It just won't be an SPC water model.
Steve