I would like to know how to achieve metal stretching using xTB. I tried the constraint command in smaller atomic systems, and by using distance in the input file, I was able to stretch a gold chain. However, when applying the same command to larger systems with hundreds of atoms or to different types of systems, I couldn't achieve the same stretching effect. Therefore, I am seeking guidance on how to perform gold chain stretching in molecular dynamics simulations with xTB, specifically on how to set up the commands. Thank you very much.
I would like to know how to achieve metal stretching using xTB. I tried the
constraintcommand in smaller atomic systems, and by usingdistancein the input file, I was able to stretch a gold chain. However, when applying the same command to larger systems with hundreds of atoms or to different types of systems, I couldn't achieve the same stretching effect. Therefore, I am seeking guidance on how to perform gold chain stretching in molecular dynamics simulations with xTB, specifically on how to set up the commands. Thank you very much.