Hi, in the documentation for kspace_style the example commands are listed as (missing underscore) kspace_style pppm 1.0e-4 kspace_style pppm/cg 1.0e-5 1.0e-6 kspace style msm 1.0e-4 kspace style scafacos fmm 1.0e-4 kspace_style none perhaps this was meant to be kspace_style pppm 1.0e-4 kspace_style pppm/cg 1.0e-5 1.0e-6 kspace_style msm 1.0e-4 kspace_style scafacos fmm 1.0e-4 ks…

Dear, I am currently trying to perform so-called ‘Adiabatic relaxation simulations’ in which the rotational relaxation process of a (in my case) di-atomic Hydrogen molecule can be studied. The main procedure of such a simulation is as follows: Build a periodic cell of L x L x L dimensions and fill with N molecules Initialize velocities by sampling from the equilibrium distribut…

Dear Altruist, I am trying to work on finding out the pressure vs density relationship for water molecules. Here, I used a data file for water molecules (containing 1500 molecules and density of 1000Kg/m3). The potential forcefield was chosen to lj interaction with coulombic range. But, when I run the simulation with nvt, then I found that pressure was changing, but density was re…