Dear AMBER Mailing List Members,
I hope this email finds you well. I am currently working on simulating a POPC bilayer system solvated in an ionic liquid, and I am seeking guidance on determining the total number of ion pairs required to effectively saturate the simulation box.
I have successfully created a 100 x 100 x 85 angstrom simulation box using CHARMM-GUI, which consists of 12911 water residues. The lipid bilayer occupies a segment of 100 x 100 x 40 angstroms within the box. However, as I do not have any experimental data on the nature of the ionic liquid, I am in need of assistance in calculating the optimal number of ionic liquid molecules needed to effectively pack the system.
I would greatly appreciate any guidance or suggestions on how to determine the appropriate number of ion pairs required for my simulation. Thank you in advance for your expertise and assistance.
Best regards,
Senal Liyanage
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Received on Fri Apr 21 2023 - 20:00:02 PDT
