Attempted to delete molecule X of species 2 but the molecule energy is too high

Hi Sarah,

Could you upgrade to the latest version of Cassandra and let us know if you still get the error? Thanks.

Jindal

I see that the CO2 mcf file contains a single LJ particle. Are you using a united-atom force field for CO2? How well does the force field perform in predicting pressures? Have you tried CO2 density calculations in a cubic simulation box?

Sarah,
We are trying to trace the issue, and hence the delay. I have not been able to reproduce your error reported in the very first message. However, I do receive the error message for a different molecule and MC step. I see that the error occurred at step 41416. Could you rerun the code with Ncoord_Freq set to 41415 and send me the XYZ file that is produced just before the error? Thanks.

Also, let us know which the compiler that you used.

Thanks!