[gmx-users] Gromacs simulation with PEG

[Amali Guruge]

Dear Gromacs Users,

Thank you very much.

On Mon, Nov 13, 2017 at 9:56 AM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> 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.
> Assistant Professor
> Virginia Tech Department of Biochemistry
>
> 303 Engel Hall
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> Blacksburg, VA 24061
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> jalemkul at vt.edu | (540) 231-3129
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>
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