i have an amorphous unit cell and i want to apply tensile load to it. But i found LAMMPS very complexed and i need some time to work on it. But i want to publish my work very quickly. So if there is any software to apply a strain loading please let me know.
It is basically a 1x1x1 unit cell.
Accelrys Material studio ( recently BIOVIA material studio) is the best for molecular dynamic simulation.
Hi,
first of all you have to choose if Molecular Dynamics is suitable for your problem (are electrons strongly involved? Force field approximation is good enough?). If your problem can be attacked within Molecular Dynamics framework, you have essentially two kind of problem: those for which a standard approach with non reactive potential (DREIDING, UFF...) is good enough (polymers, for example), in this case you do not have the bond breaking; and those for which it is necessary using a reactive potential (AIREBO, ReaxFF) due to the material structure (graphene, diamond for example). At this point, supposing for example that your material is silica, you can, for example using a reactive potential such as ReaxFF, and you can do in a relatively simple way the tensile load simulation within LAMMPS code. One of the best tutorial that explains tensile simulations using lammps is this https://icme.hpc.msstate.edu/mediawiki/index.php/Atomistic_Deformation_of_Amorphous_Polyethylene#Running_the_simulation In particular the standard choice for a bulck material is to impose the box deformation using fix deform and compute the pressure along the tensile load direction.
If you want more details I can produce a minimal instructive LAMMPS input script or write a more detailed series of advice.
Bye,
Andrea
thanks for your reply and I will take your advice, can I contact you in case of any doubts.
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