[gmx-users] Gromacs simulation with PEG

[Justin Lemkul]

On 11/12/17 5:51 PM, Amali Guruge 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.

Any number of things, none of which you've described to us - 
insufficient simulation time, inadequate force field, mismatching 
conditions (i.e. not replicating experiment exactly), etc.

-Justin

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Justin A. Lemkul, Ph.D.
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Virginia Tech Department of Biochemistry

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