[gmx-users] umbrella-drug

parto haghighi parto.haghighi at gmail.com
Sat Jan 28 14:17:10 CET 2012

Dear gmx-users
I am working on lipid membrane+drug system.I should do umbrella
sampling in this procedure:
1.cat drug and lipid
2.energy minimization
3.run npt
4.run md_pull
I want to pull drug into the membrane but gromacs pushes the drug to
the sides of box.and this result is independent of drug location
Also I have used 500 ps for my simulation time but when I use ngmx to
see the process,it runs only 56 ps.why?
What can I do when I want to move drug to the bilayer?

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