*Dear Prof. Case *
*Thank you *
* 1 RESIDUE" and "MAPPING” are all in upper case.*
*2 the error is present for other atoms referenced in residue "MOL" e.g H29*
*ERROR no map function for H29 MOL :data= 20 ASN HD21 71
MOL H29
15.0*
* 3 the restrain works restraints within the protein *
*I modified the RST file to fit to my hydrogen atoms of interest from the
protein and the organic molecule and it seems it work and the organic
molecule stays restrained. Does it make sense? *
*The RST.dist from within the protein*
*20 ASN HD21 19 GLN HNE1 15.0*
* &rst*
* ixpk= 0, nxpk= 0, iat= 296, 282, r1= 1.30, r2= 1.80, r3=15.00, r4=15.50,*
* rk2=20.0, rk3=20.0, ir6=1, ialtd=0,*
*the RST.dist modified for restrained simulation*
* &end*
*30 ASN HD22 71 MOL H29 15.0*
* &rst*
* ixpk= 0, nxpk= 0, iat= 489,1098, r1= 1.30, r2= 1.80, r3=15.00, r4=15.50,*
* rk2=20.0, rk3=20.0, ir6=1, ialtd=0,*
* *
On Tue, Sep 15, 2009 at 10:38 AM, case <case.biomaps.rutgers.edu> wrote:
> On Mon, Sep 14, 2009, Workalemahu Berhanu wrote:
> >
> > I use makeDIST_RST to create *Distance restraints*. Since no standard map
> > file is provided for my organic molecule, I created one that maps all
> atoms
> > of the residues in a molecule and then I added at the end
> >
> > Using MAP file /scratch2/ProjectData/usg/amber/10.0/dat/map.DG-AMBER
> >
> > ERROR no map function for H23 MOL :data= 20 ASN HD22 71 MOL H23
> 15.0
>
> I don't see anything obviously wrong, so will ask the usual troubleshooting
> questions (for you to look at):
>
> 1. I assume(?) the map.DG-AMBER file above is the modified one you
> describe.
> As pointed out earlier on the list, make sure that "RESIDUE" and
> "MAPPING"
> are all upper case.
> 2. Does the error happen only for this particular H23 atom, or for any
> atoms
> referenced in residue "MOL"?
> 3. What is the simplest test case that fails? Do restraints within the
> protein all work?
>
> ...dac
>
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Received on Tue Sep 15 2009 - 08:30:02 PDT
