Hello,
I am using the LAMMPS version 29Oct2020. I am calculating the Diffusion Coefficient of an LJ liquid model by using hybrid MC/MD method. I have tried using 'fix tfmc' and 'fix gcmc'. I have a doubt regarding fix 'tfmc'. I read the documentation for 'fix tfmc', but I am not sure by how much the length of the timescale (by how many the number of timesteps) increases by using a certain 'Delta' value. How does the 'Delta' value affect the length of the timescale?
Regards,
Rajesh
Hello,
I am using the LAMMPS version 29Oct2020. I am calculating the Diffusion Coefficient of an LJ liquid model by using hybrid MC/MD method. I have tried using ‘fix tfmc’ and ‘fix gcmc’. I have a doubt regarding fix ‘tfmc’. I read the documentation for ‘fix tfmc’, but I am not sure by how much the length of the timescale (by how many the number of timesteps) increases by using a certain ‘Delta’ value. How does the ‘Delta’ value affect the length of the timescale?
That is a question where you have to look for the answer in the published literature that derived and/or used the method (there are multiple references given in the documentation). The documentation already clearly states that this is very system dependent.