[lammps-users] The shape of Molecule

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1

Hi,all

I am using lammps to model the amorphous structure of organic molecules. I applied NVT and NPT on the system, but the molecule structure seems to be distorted too much after running, which is no realistic compared to experimental experience. So i wonder is there any way to fix the shape of the molecules, to some degree, while running MD?

Thanks!

Xiao

2

Hi,all

I am using lammps to model the amorphous structure of organic molecules\.

I applied NVT and NPT on the system, but the molecule structure seems to be
distorted too much after running, which is no realistic compared to
experimental experience. So i wonder is there any way to fix the shape of
the molecules, to some degree, while running MD?

what you describe sounds like you have wrong
force field parameters, or are missing bond, angle,
dihedral or improper definitions.

axel.