[gmx-users] Gromacs simulation with PEG

Dallas Warren dallas.warren at monash.edu
Sun Nov 12 23:54:55 CET 2017

You used the incorrect forcefield.

We have found that GROMOS53a6 and associated forcefields reproduce
poorly the interactions between PEG and water.  We have made
improvements on that, and will be publishing something soon.
Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
When the only tool you own is a hammer, every problem begins to resemble a nail.

On 13 November 2017 at 09:51, Amali Guruge <amaligg2010 at gmail.com> wrote:
> Dear Gromacs users,
> I tried to simulate a system which contains PEG and water. According to the
> phase diagram of PEG, it should form micells after the simulation. However,
> after the simulation PEG doesn't form micells. What could be the reason for
> this. Can anyone help me.
> Thank you.
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