[gmx-users] pdb2gmx problem
tsjerkw at gmail.com
Tue Oct 6 19:09:44 CEST 2009
I think the Zinc ion goes with chain B and uses the same identifier.
Given the fact that you didn't quite understand the error, and found
it necessary to post a question, this raises another question: should
you be wanting to simulate a protein with a zinc ion?
On Tue, Oct 6, 2009 at 5:02 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> abhijit kayal wrote:
>> Hello everyone
>> I am going to analysis the PDB file 3GJN.pdb.After giving the pdb2gmx it
>> shows the fatal error
>> "chain identifier 'B' was used in two non-sequential blocks (residue 404,
>> atom 3227)".So what is the solution for this.
> The error message is quite clear, even telling you where the problem is!
> Make sure chain identifiers are continuous. Have you inserted or deleted
> anything? Dealing with ligands or co-solvents that might be arranged oddly?
>> Thank you
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> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at http://www.gromacs.org/search before posting!
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
3584 CH Utrecht
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