FYI, starting from GROMOS 53a6 parameters, we have refined them against
the free energy of solvation of dimethoxyethane in water (and
cyclohexane) (DOI: 10.1021/ct300245h). These new parameters are now part
of the new 2016H66 force field (DOI: 10.1021/acs.jctc.6b00187).
Best,
Patrick
Le 12/11
Dear Gromacs Users,
Thank you very much.
On Mon, Nov 13, 2017 at 9:56 AM, Justin Lemkul 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 mic
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.
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
Monas
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.
--
Gromacs
