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Water model for course-grained simulation
- priyakedia
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2 years 6 months ago #9144
by priyakedia
Water model for course-grained simulation was created by priyakedia
Can we use anti-freeze water bead along with polarised water beads if the solute requires polarised water model for more accurate representation as well as anti-freeze particles to deal with the freezing?
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- bart
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2 years 6 months ago #9153
by bart
Replied by bart on topic Water model for course-grained simulation
I seem to recall that the antifreeze is not needed with the polarizable water models. This is probably due to the increased configurational freedom resulting in a higher 'softness' when it comes to crystal packing. However, to be sure, I would read the original publication of the polarizable water model you want to use.
Another thing is that the antifreeze (WF) does not have the polarization and is parametrized for reaction field. This means it cannot shield your charges by altering its dipole.
So reaching the end of the answer I think it is not wise, nor recommended to mix the two, but again. Read the original publication.
Another thing is that the antifreeze (WF) does not have the polarization and is parametrized for reaction field. This means it cannot shield your charges by altering its dipole.
So reaching the end of the answer I think it is not wise, nor recommended to mix the two, but again. Read the original publication.
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