AMBER Archive (2007)

Subject: Re: AMBER: problem in compiling amber with suse 9.1 i686, finally in leap

From: Prem Prakash Pathak (prempolymer_at_gmail.com)
Date: Tue Jul 24 2007 - 23:12:48 CDT

Now the leap is working

 thank you it is now working, after i changed the name from H to H1

thank you..

On 7/24/07, David A. Case <case_at_scripps.edu> wrote:
> On Tue, Jul 24, 2007, Prem Prakash Pathak wrote:
>
> > Loading PDB file: ./PTH.pdb
> > Created a new atom named: H within residue: .R<NMET 1>
>
> This means that your pdb file has an atom named "H" in the first residue,
> but
> the hydrogens in an N-terminal residue in the Amber library are called "H1",
> "H2" and "H3". The easiest thing to do is to remove this H atom from the
> pdb
> file, and run tleap again.
>
> ...good luck...dac
>
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