[gmx-users] Acetone parameters and transferability question

[Ioanna Styliari]

Dear gmx users,

I am using Gromacs 4.6.5 to simulate some amphiphilic diblock copolymers (for which I have created the .rtp files) in acetone and water mixtures. I am using the GROMOS53a6 force field.

At the beginning I used the Automated Topology Builder to get the acetone files and parameters but it appears that their acetone doesn't diffuse properly with water. As I was going through the literature I found that there isn't a "good" acetone model apart from one (PAC - see reference 1 below) which has been modified for the CHARMM force field. In order to test that and also other different models (for OPLS as well) and how they mix with water I transferred all their parameters (bonds angles, charges, created new atom types with appropriate LJ parameters) for the 53a6 force field, based on the fact that when Geerke et all did the 53a6ff evaluation (see reference 2) they used the two OPLS acetone models for their calculations.

I am worried whether this transfer is wrong. Could you please comment on it and if you think it is, suggest what else can be done?

Thank you for your time,

Ioanna

Ref 1: Pinke et al JPhysChem B 2012, 116, 5977-5984
http://pubs.acs.org/doi/abs/10.1021/jp302629r

Ref 2: Geerke et al ChemPhysChem 2006, 7, 671-678
http://onlinelibrary.wiley.com/doi/10.1002/cphc.200500510/abstract

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