On Thu, Jun 30, 2005, Thomas E. Cheatham, III wrote:
>
> FYI, I just tested this (parm99.dat.new2) with Ross's simple nuc.pdb
> system that I reported results on yesterday and now we get consistent
> results before and after the copy that match the original PLEP/ LEaP
> pre-copy results exactly.
This is weirder and weidererer: what happened to the difference in
improper
atom order you reported yesterday?:
> As far as PLEP goes, everything is equivalent to LEaP EXCEPT for change
of
> one improper:
> XXX I 32: 1.100 3.14 2.0 :1.N7 :1.N9 :1.C8 :1.H8
> (16,13,14,15)
> XXX B 47: 1.100 3.14 2.0 :1.N9 :1.N7 :1.C8 :1.H8
> (13,16,14,15)
I don't see why this difference would go away (or did it really)?
...dac
Received on Wed Apr 05 2006 - 23:49:54 PDT
