[gmx-users] a question about position restraint time for long alkyl chain molecules

[XUEMING TANG]

Hi there

I put a SDS Spherical micelle in solution and want to apply position
restraint before mdrun. Here I have a question: For macromolecules like
micelles, should the position restraint apply to not only the water
molecules (and ions) but also to the surfactant molecules in the micelle? If
it is also for the surfactant molecules, how to calculate the position
restraint time in this case.

Thank you and have a nice day!

Best!
Xueming
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