Hi everyone: I want to politely ask a question about applying LAMMPS simulation to a rigid LJ molecule with an NPT ensemble: Here’s the input file: INPUT units real atom_style full boundary p p p pair_style lj/cut/coul/cut 15.0 bond_style harmonic pair_modify mix geometric tail yes read_data DATA.data bond_coeff * 1050.000000 1.102…

Hi all, compute cluster Ncell cluster/atom 2.5 compute Nchunk Ncell chunk/atom c_cluster compress yes nchunk once ids once I have small doubt whether c_Nchunk really was calculated only once. My data shows that it may be recalculated at every timestep, according to c_ cluster which is also recalculated at each timestep. Have you ever encountered a similar problem? Welcome to le…

Hi all, compute cluster Ncell cluster/atom 2.5 compute Nchunk Ncell chunk/atom c_cluster compress yes nchunk once ids once I have small doubt whether c_Nchunk really was calculated only once. My data shows that it may be recalculated at every timestep, according to c_ cluster which is also recalculated at each timestep. Have you ever encountered a similar problem? Welcome to le…

Hi. I want a system to run under certain temperature (50~70 Kelvin). I used following commands for velocity and temperature: velocity hydrogen create 70 7867431 rot yes dist gaussian fix 1 all nvt temp 70 70 100 tchain 1 thermo_style custom step pe lx ly lz press c_eatoms temp v_eb After running the simulation I can see the temperature varies wildly…

Dear All, I want to compute the translocation time of water molecules passing through a carbon nanotube. As I understand, fix srd command is a way to do that. Is it true? Any comments will be appreciated 2 posts - 2 participants Read full topic