Hi Francois,
Just executing "relax a" doesn't give an error but also does nothing to
the structure (which I see when I save the pdb and compare with the
starting structure).
If I do
select a
relax selection then it gives the same error as before.
Best regards
Sajeewa
On Fri, Nov 29, 2013 at 12:41 AM, FyD <fyd.q4md-forcefieldtools.org> wrote:
> Dear Sajeewa Pemasinghe,
>
> I do not know what means that error message; I just want to underline
> that the tutorial to use the relax command within tleap is at:
> http://q4md-forcefieldtools.org/Tutorial/leap-mol2.php
>
> - first I would try "relax a" instead of "relax selection"
> - then did you try to select an atom instead of a residue before
> relaxing your selection?
> i.e. I would try to better 'stick' to the tutorial ;-)
>
> regards, Francois
>
>
> > I have added protective groups ACE and NME to my protein. I want to relax
> > them. My first residue in the protein is ACE.
> >
> > When I do
> >
> > a=loadpdb protein.pdb
> > select a.1
> > relax selection
> >
> > It gives me the error
> >
> > !FATAL ERROR----------------------------------------
> > !FATAL: In file [list.c], line 437
> > !FATAL: Message: llListLoop called with NULL list
> > !
> > !ABORTING.
> >
> > Could anybody please tell me why it says that it is a null list? Coz I
> know
> > for sure residue number 1 is ACE.
>
>
>
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Received on Fri Nov 29 2013 - 13:00:02 PST
