Thank you sir.
On Mon, Jul 17, 2017 at 4:20 PM, Gorday, Kent M. <gordaykm.ornl.gov> wrote:
> Gaussian will assign them when you give it the 'new' starting geometry.
>
> Assuming you have the checkpoint in your scratch/working directory, just
> put "geom=check guess=read" in the route and delete the coordinates below.
> Make sure to keep a copy of the original checkpoint, as the new run will
> overwrite it. You can find more info here:
> http://gaussian.com/geom/
> http://gaussian.com/guess/
>
> If you have a penchant for tedium you could specify redundant coordinates
> yourself using "opt=AddRed", but there's no reason to...
>
> Kent
> ________________________________________
> From: Rana Rehan Khalid <rrkhalid.umich.edu>
> Sent: Monday, July 17, 2017 3:51 PM
> To: AMBER Mailing List
> Subject: Re: [AMBER] G09 Error
>
> Dear Kent
>
> I am new in gaussian can you guide me how I can assign new redundant
> coordinates. Which tool i should be use for this purpose. Thanks
>
> On Mon, Jul 17, 2017 at 2:57 PM, Gorday, Kent M. <gordaykm.ornl.gov>
> wrote:
>
> > One of your redundant angles went linear. If you restart from the
> > checkpoint file, it should assign new redundant coordinates and work
> fine.
> >
> > If you were not expecting the geometry optimization to move things around
> > very much (started from a good structure) it is always a good idea to
> > visualize the structures and make sure they're reasonable too.
> >
> > Hope this helps,
> > Kent Gorday
> > ________________________________________
> > From: Rana Rehan Khalid <rrkhalid.umich.edu>
> > Sent: Monday, July 17, 2017 2:38 PM
> > To: AMBER Mailing List
> > Subject: [AMBER] G09 Error
> >
> > Can anyone guide me how i can sort out this error (I know this is the
> > gaussian error it should be asked on there mailing list but I am asking
> > here may be someone pass through this stage)
> >
> > Using GEDIIS/GDIIS optimizer.
> > Bend failed for angle 20 - 88 - 57
> > Tors failed for dihedral 37 - 20 - 88 - 57
> > Tors failed for dihedral 53 - 20 - 88 - 57
> > Tors failed for dihedral 39 - 57 - 88 - 20
> > Tors failed for dihedral 55 - 57 - 88 - 20
> > FormBX had a problem.
> > Error termination via Lnk1e in /nfs/amino-projects/rrkhalid/
> g09/l103.exe
> > at Mon Jul 17 06:00:12 2017.
> > Job cpu time: 2 days 1 hours 48 minutes 59.2 seconds.
> > File lengths (MBytes): RWF= 596 Int= 0 D2E= 0 Chk= 52
> > Scr= 1
> >
> > Kind Regards
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> >
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Received on Mon Jul 17 2017 - 13:30:04 PDT
