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Re: [lammps-users] [lammps users] Graphene with epoxy problem
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Re: [lammps-users] [lammps users] Graphene with epoxy problem

From: sumit nagar <sn971489@...24...>
Date: Wed, 11 Oct 2017 16:31:54 +0530

Axel (Sir) ,

Actually i posted this three to four times because the lammps owner
said that it is rejecting my messages because of file size.
Sorry ,if that bothers you .


My question is what command do i follow for my time integration .Can
you please provide a hint .I am a slow learner and my institute does
not have a MD expert only my guide knows a bit about it and he used
material studio for his simulations during his PhD .

Sorry if you get perturbed by my e-mail.
Sumit ,Nagar
M.Tech (Production engg)
B.E (Production and Ind Engg)
MCSA 70-290 ,SQL (Oracle z -007)
ITIL certified ,MCAD 70-306
GATE 2006,2013

On Wed, Oct 11, 2017 at 4:23 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:
> you have posted the same nonsense now 3 or 4 times.
> please take some time to think about what i suggested to you.
> axel.
> On Wed, Oct 11, 2017 at 6:40 AM, sumit nagar <sn971489@...24...> wrote:
>> Sirs.
>> I have downloaded the epoxy resin file from PDB website .The search
>> string  "diglycidyl ether of bisphenol A" took me to a epoxy resin
>> 3UUA which is a epoxy resin .Now i have loaded it over the graphene
>> sheet which i made from VMD nanotube builder .Now i converted it to
>> lammps readable format using "topo writelammpsdata filename" command
>> .Then i read it using read_data command in my lammps script .The
>> problem i am facing is that when i deform the box using "fix deform"
>> with a engineering strain rate the whole structure stretches like a
>> rubber band .It uniformly stretches the structure whereas i need the
>> fracture with epoxy and graphene showing cracks .The crack propagation
>> should lead to fracture .What checks an i missing ? The video of epoxy
>> with graphene is attached herewith but as the file is too large i have
>> received a mail from lammps owner and e-mail got rejected so i have
>> taken this out  . The data file epoxy with graphene is also attached
>> .The graphene along with epoxy resin in VMD lookslike the third
>> attachment (please open this file with MS-paint) but due to file size
>> extension i have to omit it also .I am also using
>> quartic bond_style in my input script(deform-able bonds )
>> . Where the problem lies ?
>> Sumit ,Nagar
>> M.Tech (Production engg)
>> B.E (Production and Ind Engg)
>> MCSA 70-290 ,SQL (Oracle z -007)
>> ITIL certified ,MCAD 70-306
>> GATE 2006,2013
>> ------------------------------------------------------------------------------
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> --
> Dr. Axel Kohlmeyer  akohlmey@...24...
> College of Science & Technology, Temple University, Philadelphia PA, USA
> International Centre for Theoretical Physics, Trieste. Italy.