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Jason DeJoannisJason DeJoannis 

LAMMPS integration

Hello all,

A while ago now, I posted a protocol on ScienceCloud that illustrates integration of Materials Studio with LAMMPS. I should have posted a notice here as well, as a lot of people don't know about it. Please see the link below. Also I recently updated the supporting zip file, so that should be working now.

https://exchange.sciencecloud.com/exchange/browse#details:224/Solubility Parameter Lammps

Let me know how you like it.

Best regards,
Jason DeJoannis
Hi Jason,

I can not open the link and ScienceCloudExchange, would you give the zip here?

Thank you very much.

Dear  Dejoannis, I don't understand how to use the zip file! The files are *.xml, how can we use them in LAMMPS or Materials Studio?!
Jason DeJoannisJason DeJoannis
Pipeline Pilot is required to use this protocol. I have posted a Word document on the Exchange with details on my methodology.
Dear Jason,
Could you please answer my question? Unfortunately, I cannot send any post in the "CrossLink Script Update", so I have no choice to ask my question here!

I'm trying to crosslink epoxy-hardener system between two isosurfaces. Actually, I'm trying to do crosslinking in a cell with several layers of graphene at the bottom of the surface, while an epoxy-hardener system is on the top, between two isosurfaces. I have to use NVT because I should fix the graphene layers. 
The problem is that every time I run the script, I find the following error:

Dynamics calculation - Aborting dynamics.
An unphysical integration step (>100 Angstroms) has been detected.
Try relaxing the structure with geometry optimization, reducing the time step, 
reducing the temperature or a combination of these in Forcite.Dynamics (function/property "Run") at -e line 2313.

I do the crosslinking procedure at 300 K, decrease the polymer density (from 1.15 to 0.9), decrease NVT time and apply no annealing.

Do you have any idea what should I do to solve this problem??
I really look forward to hearing from you. 
Thank you.

Jason DeJoannisJason DeJoannis
Please click this link Crosslink script update and then click the "Answer" link at the top to add a new comment/question to the thread. If that doesn't work, try opening a new thread (via the Ask New Question button). If that doesn't work, contact support.
Thank you Jason,

The Answer button doesn't work in the "Crosslink script update" post! So I posted a new question by "Ask a Question" button. 

Thank you.