Hi all:
I wrote a BTCL script doing uni-axial tension using cyclic constant strain minimization, i.e., in each loop the model is stretched and then minimized. I wished to print some quantities to the output file. However, only cell dimensions were printed. Other quantities, including pressure, density, volume and stress components did not appear in the output file. I wonder why this occurred since when I used the same commands in MD simulations they worked well. Also, is it doable to creat a "trajectory" file at a certain frequency for each minimization in my script? Thanks.
Shaorui
I wrote a BTCL script doing uni-axial tension using cyclic constant strain minimization, i.e., in each loop the model is stretched and then minimized. I wished to print some quantities to the output file. However, only cell dimensions were printed. Other quantities, including pressure, density, volume and stress components did not appear in the output file. I wonder why this occurred since when I used the same commands in MD simulations they worked well. Also, is it doable to creat a "trajectory" file at a certain frequency for each minimization in my script? Thanks.
Shaorui
