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Force Fields
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Water
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Polarizable water permeating through CG graphene sheet
Polarizable water permeating through CG graphene sheet
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Singh
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Topic Author
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Visitor
5 years 11 months ago #7642
by Singh
Hello All,
I am simulating a CG system of graphene and Protein with polarizable water using Martini/Gromacs. During equilibration I looked at the trajectory using VMD and it appears that the PW particles are permeating through CG-graphene sheet.
the system was prepared with standard set except I solvated the system directly with PW (16210(protein beads)+ 1317405(PW beads) + 19504(grahene beads)+ 11176(ions)) in a 45nm x 45nm x 30nm box.
I have to use the PW because normal martini water model is layering across the simulation box (2 layers every 1 nm distance).
Could anyone help me out in understanding why this is happening?? as well as how to solve this issue??
Thank you
Raghav
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Force Fields
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Water
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Polarizable water permeating through CG graphene sheet
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