[gmx-users] topology for bilayer graphene oxide

Alex nedomacho at gmail.com
Thu Aug 2 21:39:20 CEST 2018

The most useful method in terms of understanding both Gromacs and 
graphene oxide (GO) would be to follow the existing tutorials for 
pristine graphene/CNTs and then extending the approach to GO. That said, 
it is very strange that all these topology servers fail on things as 
structurally simple (as far as MD is concerned) as graphene and some of 
its derivatives. OPLS contains all the necessary filetypes and most of 
the bonded parameters...


On 8/2/2018 4:53 AM, RAHUL SURESH wrote:
> Hi Users
> How do I generate the required .itp file to perform MD simulation for
> bilayer Graphene oxide. structure in OPLSAA ff? Adapting the already
> available server or script to generate the itp file look little vague.
> Andre Minoia is pretty easy for monolayer  sheets or CNTs. In case of this
> this bilayer graphene sheets with defects and oxygen the particular method
> look very complicated to my knowledge. Is there any other method which will
> me most suitable?
> file link
> https://www.dropbox.com/s/hcxotrq1hyeg06z/bilayer.pdb?dl=0
> Thank you

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