[gmx-users] umbrella-drug

[lina]

On Sat, Jan 28, 2012 at 9:17 PM, parto haghighi
<parto.haghighi at gmail.com> wrote:
> 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?
You may want to check the
pull_vec1
and
pull_k

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