[gmx-users] Can any body suggest me how do I generate the initial structure with the pre-quil. membrane and the small molecules put on top of it and check the effect of UV on it?
Mark.Abraham at anu.edu.au
Sun Apr 27 16:36:57 CEST 2008
Subhrangshu Supakar wrote:
> Hi All,
> I want to check the interaction of my small molecule on the surface of a
> lipid membrane for which I wish to use the pre-equillibrated structures
> available with the gromacs web site.
> 1. Can any body suggest me how do I generate the initial structure with
> the pre-quil. membrane and the small molecules put on top of it ?
With a molecule building program or with a text editor.
> 2. Is it possible to measure effect of UV radiation (any wavelength) on
> the system where in the UV would be able to hit the lipid bilayer
> passing through the small molecule layer?
No. What does UV normally do to chemical bonds? Are MD simulations
useful in bond-breaking situations?
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