Doug Spearot

What's happening?

COMPASS Force field

I'm having some trouble using the COMPASSv1 Force Field. In Sun and Rigby's 1997 paper, they perform MD simulation of polydimethylsiloxane and have presented the COMPASS parameters in Appendix A of their paper. I do not understand how to create a TOWHEE input file for PDMS using their parameter set. PDMS has an explicit Si-C bond (between backbone Si and methyl side group), but the COMPASS.

2009-09-15 22:16:09 UTC in MCCCS Towhee
Probabilities for each type of MC move?

I’ve recently downloaded the Towhee package and have been toying around with the parameters in the input files to explore what the code can do. So far, I have had no problem running the code in serial on my Linux workstation (Fedora 10). I have a tremendous amount of experience in molecular dynamics and interatomic potentials, but this is the first time that I have ventured seriously into...

2009-09-08 15:58:50 UTC in MCCCS Towhee