How do you create a LAMMPS data file with multiple types of molecules? For example, how do you create a LAMMPS data file with 100 molecules of dimethylformamide and 20 molecules of dimethylsulfoxide?
Touluene: avg. density = 0.016 g/cm^3 && error in density = 98.177% Probably did something very wrong :/ I did everything the same except creating a sample_outputs/ directory to store the results Error could be with the equil.inp file; what is the overlap=0.2 ? Also I'm unable to view the dcd files using: mol load dcd etho_npt.dcd Would you be releasing the solutions on your github repo?
Where can I find information about the types of available force fields?
How do you create a LAMMPS data file with multiple types of molecules? For example, how do you create a LAMMPS data file with 100 molecules of dimethylformamide and 20 molecules of dimethylsulfoxide?
Touluene: avg. density = 0.016 g/cm^3 && error in density = 98.177%
Probably did something very wrong :/
I did everything the same except creating a sample_outputs/ directory to store the results
Error could be with the equil.inp file; what is the overlap=0.2 ?
Also I'm unable to view the dcd files using: mol load dcd etho_npt.dcd
Would you be releasing the solutions on your github repo?
Touluene avg. density = 0.826 && error in density = 4.618%
P.S. I converted the num = round() function to math.floor() function