[gmx-users] Acetone parameters and transferability question
paxids at nottingham.ac.uk
Sun Oct 12 11:45:23 CEST 2014
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,
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