Dear lammps users,
I tried to simulate single atom attached to its lattice site by a harmonic
spring in NVT ensemble using bussi thermostat in lammps. The spring
constant is 1326.4 kcal/molA2. The average harmonic energy in the
simulation was estimated to be 0.68105 kcal/mol.
But the analytical result for the same case is 0.7606kcal/mol and using
Monte Carlo simulations for the same case is 0.76 kcal/mol.
Instead of single spring if i use 10 springs the average energy is close
to the analytical value..
Can any one comment on this why do we have the variation in single
molecule simulation results with lammps?
Even in case of multiple springs, the average energy of all springs are
different
please find the input file i used for this simulation in the attachment
RAVI KUMAR REDDY A
IISc Banglaore
conf-Ih.txt (876 Bytes)
input-real1.txt (2.13 KB)