Respected Users,
I have a lammps data file which contains three polyethylene molecules of 200 carbon atoms each. It roughly fits in a box of 38 Angstroms at 300K. However, a normal polyethylene exists as a solid at 300K with a density of 1g/cc which gives a box size of 25 Angstroms for my data file.
I tried reducing the box size by performing npt simulations and reducing the box size with every simulation. However, the results at best were 31 Angstroms which is really high. What wrong am I doing since, it is not coming a periodic box of 25 Angstroms? Also if possible please suggest a way to match it.
Thanks
Respected Users,
I have a lammps data file which contains three polyethylene molecules of 200
carbon atoms each. It roughly fits in a box of 38 Angstroms at 300K.
However, a normal polyethylene exists as a solid at 300K with a density of
1g/cc which gives a box size of 25 Angstroms for my data file.
I tried reducing the box size by performing npt simulations and reducing the
box size with every simulation. However, the results at best were 31
Angstroms which is really high. What wrong am I doing since, it is not
coming a periodic box of 25 Angstroms? Also if possible please suggest a way
to match it.
how should anybody know what you are doing wrong from such an
incomplete and vague description.
there are many ways how you could have made mistakes, or follow a bad
simulation protocol.
axel.