OK, thanks for the heads-up David
Cheers,
Emanuele
Il giorno lun 8 ott 2018 alle ore 16:08 David A Case <david.case.rutgers.edu>
ha scritto:
> On Mon, Oct 08, 2018, emanuele falbo wrote:
> >
> > $AMBERHOME$/makeDIST -upb 7col.dist -pdb temp.pdb -rst RST.dist
> >
> > I get the following error
> > "
> > ERROR no map function for HH31 ACE :data= 1 ACE HH31 1 ACE CHE3 2.0 "
>
> ACE is not a standard residue, and is not in the $AMBERHOME/dat/map.*
> databases. You'd have to add it, since atoms don't map to themselves by
> default.
>
> Simplest thing is to avoid using makeDIST_RST: just create the &rst
> namelist
> block by hand. This is generally what is expected for a small number of
> restraints. The makeDIST_RST script was designed for things like NMR
> datasets, where one might have hundreds or thousands of restraints to
> create, and the 7column input files are being created by other software.
>
> ...good luck....dac
>
>
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--
*Emanuele Falbo*
PhD student
Penfold group
School of Natural and Environmental Sciences
Bedson Building, Newcastle University
Newcastle upon Tyne, NE1 7RU
w: http://tompenfoldresearch.weebly.com/
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Received on Mon Oct 08 2018 - 08:30:02 PDT
