Dear all,
I am trying to use “fix tmd”, but I can’t find any information in the lammps documentation for the outputs that are listed in a “tmd_dump_file”:
# Step rho_target rho_old gamma_back gamma_forward lambda work_lambda work_analytical
Moreover, at the last step of the tmd simulation, everything becamos crazy:
…
998000 0.0226918 0.0227032 -0.0013193 -0.00182014 -6.58063 757.575 788.005
999000 0.0113459 0.0113573 -0.0310088 -0.0320221 -70.5525 757.832 788.275
1000000 0 1.13459e-05 -2.32679 -2.32679 -527.348 -1.19694e+07 5.10102e+08 (???)
By the way, these are the fixes that I have used:
fix 1 Fixed setforce 0.0 0.0 0.0
fix 2 NVT nvt temp 1.0 1.0 0.1 tchain 10 tloop 10 nreset 1000
fix_modify 2 temp Temp
fix 7 TMD tmd 0.0 Final.Data 1000 tmd_dump_file
fix 4 Momentum momentum 1000 linear 1 1 1 angular
fix 5 all dt/reset 1 NULL NULL 0.01 units box
fix 6 all balance 5000 1.0 shift xyz 10 1.0 weight time 0.8
I really appreciate it if someone can help with the issues above, and please let me know if more information is required.
Bests Regards,
Reza.