dear all
thanks for watching this e_mail
i’m doing a job of pulling a CNT out from polymer matrix
i first build the model then minimize it until the energy at its lowest level in MS,then transform it into lammps data file .
In in.file ,i first run 50000 steps in 300K NVT ensemble then unfix nvt then fix nve and begin to pull it out, meanwhile i compute the temperature of polymer matrix and the pullout force of CNT . but the results showed are freak . the matrix temperature start from 300K to 2000+K and still going up and the force are sometime positive and sometime negative .
how could this be?
dear all
thanks for watching this e_mail
i'm doing a job of pulling a CNT out from polymer matrix
i first build the model then minimize it until the energy at its lowest level in MS,then transform it into lammps data file .
In in.file ,i first run 50000 steps in 300K NVT ensemble then unfix nvt then fix nve and begin to pull it out, meanwhile i compute the temperature of polymer matrix and the pullout force of CNT . but the results showed are freak . the matrix temperature start from 300K to 2000+K and still going up and the force are sometime positive and sometime negative .
how could this be?
impossible to say from only such a vague description. there are many
factors that could have an impact, like system size, pulling speed,
details of how you perform the operation, choice of force field and
correctness of the topology data, and more.