[gmx-users] Acetone parameters and transferability question

[Dr. Vitaly Chaban]

830 versus 791 kg/m^3 is not that terrible discrepancy in the case of
united-atom models and other details from below...

Acetone falls within the group of those small molecules, which are
easy to (re)parameterize.


Dr. Vitaly V. Chaban

Виталий Витальевич ЧАБАН


On Sun, Oct 12, 2014 at 11:38 AM, Ioanna Styliari
<paxids at nottingham.ac.uk> wrote:
> Hello Justin, and thank you for your reply.
>
> Yes, the diffusion constant with the ATB acetone (code name _LVN) was overestimated in a variety of molar ratios (used SPC water), but also, I am not able to reproduce acetone's experimental density correctly (result was around 830 rather than 791 kg/m^3)
> When building the acetone-solvation boxes, I have followed the guides from Gromacs.
> Another fact is that the second acetone model ATB has, (code name AON, a united atom model for the 53a5ff) is immiscible with water, possibly due to the very low charge in the C=O molecules.
> How can I be certain that the acetone model I use is OK? I am trying to be as careful as possible but really need an expert's advice on which molecule to use.
>
> Again thank you for your time,
>
> Ioanna
>
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