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molybdenum sulfide(MoS2)
- ZonglinGu
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8 years 4 months ago #5299
by ZonglinGu
molybdenum sulfide(MoS2) was created by ZonglinGu
Dear all
I am simulating a system containing MoS2 nanoflakes and CG plasma membrane. Herein, plasma membrane uses CG model (download) while MoS2 nanoflakes use all atom models.But, when I performed production run of this system for about 100 ns, the ions and MoS2 nanoflakes didn't move.Could you mind to give me any suggestion?
Zonglin
I am simulating a system containing MoS2 nanoflakes and CG plasma membrane. Herein, plasma membrane uses CG model (download) while MoS2 nanoflakes use all atom models.But, when I performed production run of this system for about 100 ns, the ions and MoS2 nanoflakes didn't move.Could you mind to give me any suggestion?
Zonglin
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- Pim
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8 years 4 months ago #5312
by Pim
Replied by Pim on topic molybdenum sulfide(MoS2)
Hi Zonglin,
I think we need some more information on your simulation setup as it doesn't sound very straightforward. How did you define the interactions between the MoS2 and the CG particles? You can not simply put all-atom and CG particles in a box and expect it to run without problems. You would need to parametrize MoS2 in the Martini force field, which sounds challenging to be honest, or make an adaptive resolution scheme, which is probably even more challenging.
I think we need some more information on your simulation setup as it doesn't sound very straightforward. How did you define the interactions between the MoS2 and the CG particles? You can not simply put all-atom and CG particles in a box and expect it to run without problems. You would need to parametrize MoS2 in the Martini force field, which sounds challenging to be honest, or make an adaptive resolution scheme, which is probably even more challenging.
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