Dear Material Studio users,

I am trying to implement a coarse-grained poly(ether ether ketone) (PEEK) simulation. My main simulation includes a box of PEEK chains (each 144 monomers) on the graphene surface. I already found the coarse-grained model of the graphene and forcefield parameters.

For the parametrization of the PEEK forcefield, I've decided to apply the Boltzmann Inversion method. While exploring the Material Studio community, I found this  post with very useful scripts. According to the instructors in the code, first, I made a simulation box of PEEK chains (with 10 monomers per chain (to have a not-too-heavy simulation))) for an atomistic simulation. Then, I did optimization and an NPT simulation of 5 ns using COMPASS to get the correct density (the final trajectory includes 101 frames). Then, I ran the TrajectoryCoarseGrainer (please see Figure 1 for the results). As one can see, the system has three types of beads (see Figure 2). Finally, I ran the BoltzmannInversion, which stopped working via this error: "Parameter T0(720.669) out of bounds, valid range is [0,180] (writing property "T0") at -e line 895." 

Any guidance on resolving this issue would be greatly appreciated. Thank you, SJN