[gmx-users] Protein simulation including ligand with Fe(III)

[Justin Lemkul]

On 8/6/14, 9:26 AM, Nikolaos Michelarakis wrote:
> Here are the links:
>
> https://drive.google.com/file/d/0BzqRbRx4Ynf0c28zYVhoY3JRenM/edit?usp=sharing
>
> for the pdb file.
>

The line for FE is misformatted (all the columns are aligned incorrectly), so it 
is simply ignored.

-Justin

> https://drive.google.com/file/d/0BzqRbRx4Ynf0TmNsckliYWtqQUU/edit?usp=sharing
>
> for the topology.
>
> Cheers!
>

-- 
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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