[gmx-users] Gromacs simulation with PEG
patrick.fuchs at univ-paris-diderot.fr
Sun Nov 26 19:22:33 CET 2017
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).
Le 12/11/2017 à 23:54, Dallas Warren a écrit :
> 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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