[gmx-users] Re: how to constrain the position of DPPC and water

Xavier Periole periole at inka.mssm.edu
Thu Sep 25 03:09:01 CEST 2003

what kind of constraints do you use. I observed the same as I was using
h-bond and it disappeared with all-bonds.


on 9/24/03 4:28 PM, xiaoyi li at xiaoyi at xray.bmc.uu.se wrote:

> Dear gmx users,
> Thanks for Derrick, Anton, Peter and David that I wrote out my top file
> and gro file and they works at last.
> My system is DPPC bilayer with water outside and two coumaryl molecules
> in the middle. However, after run the MD, I find some DPPC molecules run
> out of the bilayer and mixed with water. The high ordered arrangement of
> DPPC bilayer has changed too much. But I want the DPPC and water to be
> the environment and relatively fixed, and only coumaryls in the middle
> can move freely. I will be appreciate if someone tell me how to achieve
> this?
> Thanks,

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