[gmx-users] Force-Field for Ketals

Dan Gil dgilgmx at gmail.com
Wed Aug 31 16:37:44 CEST 2016


I want to model a linear compound that has a ketal component.

While building the OPLSAA topology (.itp) file for this molecule I ran into
not having the C-C-C angle parameterized in -O-(CH3)2C-O-. I have spent
some time looking for a different force field that may have this entire
molecule, without success. Does anyone know of a force field that does? Or
does OPLSAA actually contain one, and I miss interpreted something?

Best Regards,


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