Methylcyclohexane Trappe (publication)

Dear Cassandra community,

I read the paper about the algorithms implemented in Cassandra to simulate branched and cyclic molecules:

A general and efficient Monte Carlo method for sampling intramolecular degrees of freedom of branched and cyclic molecules, J. Shah and E. J. Maginn, J. Chem. Phys., 135, 134121 (2011)

I have a question about the simulations of methylcyclohexane described in this paper. Does anyone know the Trappe parameters for the torsional potential and the angle bending potential for methylcyclohexane. Or does any supplementary material exist for this paper?
As far as I know, Trappe provides parameters for cyclohexane, but what parameters were taken to handle the exocyclic CH3 group. Or did I made any thinking errors? Thank you very much in advance!

Best regards,
Mark

Dear Mark,

Thank you for your message. For methylcyclohexane, the exocyclic CH3 has \sigma and \epsilon parameters are the same as those for united CH3 TraPPE parameters. The dihedral parameters involving the exocyclic CH3 group were set identical to those for the cyclohexane dihedral parameters. Note that this set of parameters may not be suitable for property predictions; the parameters were selected primarily to demonstrate the applicability of the algorithm (crankshaft plus atom displacement) for cyclic molecules.

Hope this helps.

Best,
Jindal

Dear Jindal,

thank you very much for your quick reply and explanation.
It helps me to clarify.

Best regards,
Mark