Dear Lammps-users,
I am using smd command to compute the PMF. I use the “fix smd” successfully and need to print the pulling force, total force in the direction of the pull, the equilibrium distance of the spring, and PMF. I am wondering what would be the name of the parameters to call in the thermo_style (or maybe print in a dump file)
Thanks a lot for your help
From the fix smd doc page:
This fix computes a vector list of 7 quantities, which can be accessed
by various output commands. The quantities in the vector are in this
order: the x-, y-, and z-component of the pulling force, the total
force in direction of the pull, the equilibrium distance of the
spring, the distance between the two reference points, and finally the
accumulated PMF (the sum of pulling forces times displacement).
Read Section 6.15 of the manual for general info about printing out
quantities that fixes store.
Steve