[gmx-users] umbrella sampling with position restraint

Víctor Bahamonde nicegromacs at live.cl
Fri Nov 12 13:42:59 CET 2010

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
veduardo at ug.uchile.cl

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