Dear all,
I am creating a topology file for hydroxide, closely following the parameters from the paper by Wolf et al:
http://dx.doi.org/10.1016/j.bpj.2014.04.062
This is somewhat similar to the polarisable hydroxide topology that was included in the recent SWM4-NDP force field.
In this non-polarisable topology, I would like to know what atomic number should one label for the OH-OV2 type atom, as it was defined as a virtual site (but with 1 a.m.u assigned) in the paper's supporting material. I have labeled the atomic number with "X" as below:
[ atomtypes ]
;name at.num mass charge ptype sigma epsilon
OH-O 8 11.9980 -1.32 A 0.00 0.00
OH-H 1 1.00800 0.00 A 0.14 0.2150576
OH-OV1 0 0.00000 0.00 D 0.2916 0.2150576
OH-OV2 X 1.00000 0.00 A 0.25 0.2150576
OH-qH 0 0.00000 0.32 D 0.00 0.00
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