I’m a new user of GULP and I was testing the GULP interface to ASE to run an NPT MD simulation. I was wondering what was the best way to get the MD trajectory (i.e the .trg file) and if this file does contain all frames from the MD simulation. Additionally, could you recommend software that reads the .trg file?
Thank you for your time!
The trg file can be read with Materials Studio from Biovia. If you want alternatives then GULP can write DCD files that can be read by VMD, for example. Whether the trajectory files contain all frames depends on the frequency of writing that you’ve specified in your input. However, it’s usually not a good idea to write every frame out since most things you might analyse the trajectory for only require data from longer intervals (unless the timescale of the process you want to find happens on the femtosecond timescale). You’ll also potentially use a lot of disk space if you write at every step.