TIP4P/ICE

meymanat_zokaie · October 30, 2013, 10:24am

I have used from bond_style harmonic for TIP4P/ICE, while I do not have the number to k (spring constant in E=K(r-r.) . what number i should use?

akohlmey · October 30, 2013, 10:26am

I have used from bond_style harmonic for TIP4P/ICE, while I do not have the
number to k (spring constant in E=K(r-r.) . what number i should use?

any number you like.

_Jackson_Niall · October 30, 2013, 10:39am

It doesn't matter which value you choose. You only need to specify the bond so that fix shake knows which pairs of atoms to keep at fixed separation.