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...
Alex
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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