Hi everyone,

Now I'm simulating uniaxial tensile failure. Learning from Stephen’s script (Strain a system and calculate stress), I tried to perform a series of strains on the system by stretching one axis by a specified amount and keeping the other two axis constant. After each tensile, dynamics simulation was performed. And last frame of the trajectory was copied as input file for next strain loop.

To simulate tensile failure, I added bond breaking algorithm into the script. During dynamics simulation process, bonds would be deleted when its length exceeded a certain threshold.

After running the script, I obtained a trajectory containing final frames of all strain loops and found that even the strain on the system was very large, no bonds in the system were deleted.

I guess the reason may be that .xtd file in Materials Studio can only include .xsd files with same bonds and atoms. However, I did see a trajectory file that simulates tensile failure, as shown below.

I don’t know how to put frames with different bonds and atoms into a trajectory and show the tensile failure process. I hope that someone can help me. Thank you very much.