On Mon, Jul 17, 2006 at 11:32:01AM +0000, f m wrote:
> I have deleated the addPdbResMap section of the leaprc.ff99 file. I think
> that would stop it from converting the final residues to terminal residues.
> I meant that my original pdb file had o3T atoms in the terminal residues.
> I have just tried changing these to O3* but that made no difference. The
> saveamberparm command won't work.
>
>
>
> >From: Bill Ross <ross.cgl.ucsf.edu>
> >Reply-To: amber.scripps.edu
> >To: amber.scripps.edu
> >Subject: Re: AMBER: Ring of dna
> >Date: Sat, 15 Jul 2006 10:55:07 -0700 (PDT)
> >
> >> The O3T atoms only occur on the final residues of the DNA.
> >
> >That's because your residues were converted to terminal ones
> >when you loaded the pdb, which you need to avoid by either
> >disabling the residue name mapping or using loadpdbusingseq
> >or whatever the cmd is.
> >
> >Bill
Use the loadPdbUsingSeq command instead of loadPdb in LEaP.
Example:
loadPdbUsingSeq DNAfile.pdb {DA DC ... DT}
where ... DA DC ... DT is the sequence of the DNA
--
M. L. Dodson
Personal: mldodson-at-houston-dot-rr-dot-com
Work: bdodson-at-scms-dot-utmb-dot-edu
Work: four_zero_nine-772-2178 FAX: four_zero_nine-747-8608
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Received on Wed Jul 19 2006 - 06:07:07 PDT
