[gmx-users] Silica monolayer with Martini force field

[Dr. Vitaly Chaban]

Honestly, I did not get why fixed alkane molecules should interact
with water in a different manner than "normal" ones...


Dr. Vitaly V. Chaban

Виталий Витальевич ЧАБАН



>
> On Tue, Oct 28, 2014 at 5:22 PM, RAMON REIGADA SANZ <reigada at ub.edu> wrote:
>
>> Hi Gromacs users,
>>
>>    I want to simulate a monolayer of alkane molecules attached to a solid
>> glass surface. I wonder if anyone has experience with these kinds of
>> systems with the Martini force field. My idea is to add water to the
>> surface and I am interested in what happens between water and the fixed
>> alkanes, so I will freeze the solid beads and the first carbon of the
>> alkane chain.
>> My question is what kind of beads would correspond to glass (silica)
>> surface? Somewhere I found that 'Na' beads could be used to simulate a Pt
>> surface, but I do not know if this would work in my case.
>> Did anyone has experience simulating solid surfaces with Martini?
>>
>>   thank you,
>>
>>   Ramon
>>
>>
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> --
> _____________
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> Federal University of São Carlos
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