[gmx-developers] Re: A problem raise when I tried to use pdb2gmx

[Justin A. Lemkul]

Please keep all Gromacs-related correspondence on the gmx-users list.  I do not 
advertise myself as a private tutor or help service.  You will be better served 
by posting your question to the list.

That said, please consult the Gromacs wiki and the list archive; you will surely 
have found:

http://www.gromacs.org/Documentation/Errors#Chain_identifier_'X'_was_used_in_two_non-sequential_blocks

-Justin

On 1/6/10 3:19 AM, lina wrote:
> Hello Justin,
>
> When I tried to use pdb2gmx on the 1XL6.pdb directly, namely,
>
> pdb2gmx -f 1XL6.pdb  -p 1XL6.top -o 1XL6.gro
>
> It poped up something like this,
>
> Fatal error:
> Chain identifier 'A' was used in two non-sequential blocks (residue 583,
> atom 4613)
>
> I do not have much experience in gromacs, I guess it's a mistake to use
> 1XL6.pdb directly, would it be okay for you to give me some specific
> instructions.
>
> Thanks and best regards,
>
> lina
>
>

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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