[gmx-users] Re: g_chi again
smithgr at cancer.org.uk
Sat May 3 14:14:01 CEST 2003
> the i j k l in chi.log do not correspond to atoms describing phi,
>psi and omega. Does anyone have an explanation for that? What could I
> have done wrong?
You're not doing anything wrong - it's the program, which uses
non-standard definitions including the amino H. It's fine for chis
(especially with my modifications :-) ) but for backbone dihedrals you
might be better off using g_rama. There's also a program called
"chandran" on the contributions page that I think does futher
BTW I got a mail last month from someone called Hender Grievink
<grievink at vvtp dot tudelft dot nl> asking about the same thing,
so if you were thinking of trying to fix the g_chi code then I
should mail him first in case he's working on the same thing.
More information about the gromacs.org_gmx-users