Dear LAMMPS users,
I am working on "Thermal properties of Self-Assembly monolayers at the liquid-solid interface" and want to calculate adsorption energy, enthalpy and specific heat with NVT ensembles using LAMMPS. But high fluctuations occurs in the temperature (+- 30) and energy of the system during the simulations.
Can someone please give me suggestions how to minimize these fluctuations?
The input script for adsorption energy is
variable t equal 278
variable dt equal 0.01
variable system string combined
pair_style reax/c NULL
pair_coeff * * ./ffield.reax.cho C H O
velocity all create \$t 87287
neighbor 1.5 bin
neigh_modify once yes
fix 1 all box/relax iso 0.0 vmax 0.001
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all nvt temp \$t \$t 0.03