Hi gmx users
I am using umbrella sampling method for calculate the PMF for one
molecule in a bilayer system made of SDS and decanol. when the molecule
is in the middle of the bilayer, generate a hole and the bilayer system
is lost.
I am thinking use position restraint for one of the atoms in the SDS (sodium
dodecyl sulfate). is this a good idea?
any suggestion will be well received
Thanks in advance
Víctor E. Bahamonde Padilla
Laboratorio de Fisicoquímica Molecular
Departamento de Química
Facultad de Ciencias
Universidad de Chile
Phone: 562-978-7443
vedua...@ug.uchile.cl
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