Gavin Melaugh wrote:
Hi Justin
Thanks for the reply. To create a virtual site at the centre of geometry
of 3 atoms, according to the manual, do you not say: [virtual_sitesn],
the index of the site, the index of the three atoms and then the
function type 1 which determines that it is COG.
OK, so that would seem to be right from Table 5.6, but it's not discussed
anywhere else, so I suspect that it may be a feature that either got broken
along the way, or for some other reason doesn't work, since it's not :)
Or as I now realise. State [virtual_site3], site index atom indices, and
function 1. The fact that there are no parameters then by default must
mean it is COG. Is this correct?
I don't know if [virtual_sites3] can be specified without any parameters. It
seems to me that this shouldn't be correct. It never hurts to try.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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