Hongyan Xiao wrote:
Hi, all gmx-users,
I am simulating the surfactant on the liquid/liquid interface. After
reading a lot of paper, I predefine the different potential function
forms for these three parts (surfactant, water, CCl_4 ). For water
model, I used the SPC model; for CCl_4 , I used the function form from
gromo96; for surfactant, the bond stretching and angle bending
potentials are harmonic, and proper dihedrals potential is from Fourier
function. I want to know whether the different potential functions
combined are suitable? That is to say, is it the rule on the different
potential functions combined? I hope for your help. Thanks a lot!
I guess it might work, but you will need to test your parameters
carefully. There's no reason to suppose that bits of one forcefield will
work well with bits of others. Parameterization is a very tricky
business and not for the faint-of-heart or newcomer.
Mark
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