[gmx-users] surfactant self-assembly

[mojdeh akhavan]

Dear gmx users

When simulating the process of surfactant self-assembly, is there any
specific consideration in converting the trajectory to a continuous form? I
read in the mailing list that in the simulation of clusters (such as
micelles) the molecules must be whole in the reference structure (tpr) in
order to use the trjconv -pbc nojump command. So is it correct to use a
reference structure corresponding to the initial random configuration of
surfactant molecules and expect to reach a final structure with complete
micelles?
Thank you very much in advance

Mojdeh Akhavan
Ph.D. student of Physical Chemistry
K.N. Toosi University of Technology
Theoretical Physical Chemistry Group
http://www.chem.kntu.ac.ir/~sjalili/
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