Dioxygen atom type with CHARMM36

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Tue Nov 11 2014 - 10:11:00 CST

My question is about the heroic use of dioxygen data from
toppar_all22_prot_heme.str (by zeroing the charges) and
par_all27_prot_lipid.rtf for CHARMM36. I refer to free dioxygen in TIP3
water solution.

With CHARMM36 the "OM" type of previous FF version should be changed. Is
the change to "OG2D1" the best compromise?

Thanks for advice

francesco pietra

This archive was generated by hypermail 2.1.6 : Wed Dec 31 2014 - 23:22:59 CST