[gmx-users] Binding of a drug to a lipid bilayer using umbrella sampling method

Khuong Truong Gia khuongtg at gmail.com
Tue Mar 29 03:02:23 CEST 2016

Dear all,

I am running umbrella sampling simulation about binding of a drug (polymer)
to a lipid bilayer. Could you please suggest me how can I do
position-restraints the reference group (bilayer)? Do I need to restraint
all lipid molecules?
As I read in the gromacs manual there is cylinder option for the
pull-geometry, but I am not sure this is suitable for my system or not?
Please give me some advice.

Thank you very much,

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