Hello everyone!
Im new to LAMMPS and MD in general. I am trying to simulate the crosslinking procedure of epoxy/hardner polymers. I have done some literature reaserch and I have found some software like AMS and MAPS that could easyly do the work for me but unfortunatelly they are not for free. I was wandering if you could give some guidance in the topic and if i could do it on LAMMPS.
Thank you in advance
The first step in such cases should always be to make a thorough assessment of the published literature. Starting from the software is almost always a mistake. You have to start from the method and what the requirements are for your specific needs. Then you can which tools people are using and from that you can narrow down which software is suitable. Remember that your time also equals money, and that sometimes means that it is more cost effective to pay for the tool you need rather than struggling with a tool that is not perfect.
In LAMMPS there are multiple features that can do crosslinking (bond/create, bond/swap, bond/break, bond/react), but unless you have a suitable procedure on your mind, it will be difficult to judge which is the most suitable. If you are new to MD, it is also strongly recommended to first obtain some general understanding of performing MD of simple (atomic, molecular) systems, so that you won’t have to struggle with learning the crosslinking procedures and MD basics at the same time (and will never be able to easily tell where errors are coming from).
Thank you very much for the imediate response!
I will folow your advice and come back with new questions