[gmx-users] (no subject)

[Justin Lemkul]

On 11/1/16 8:05 AM, Kingsley Theras Primus Dass . wrote:
> Hello !
> As I am new to this field , I have some doubts . I want to sulfate the
> tyrosine residue in the chemokine receptor ...
> But wen I download a pdb file that has sulfated tyrosine residue and run
> pdb2gmx command in GROMACS ,it is showing a error message ...how can i come
> over this problem
>
> Program pdb2gmx, VERSION 4.6.1
>
> Source code file:
> /home/abuild/rpmbuild/BUILD/gromacs-4.6.1/src/kernel/resall.c, line: 642
>
>
> Fatal error:
>
> Residue 'TYS' not found in residue topology database
>
> For more information and tips for troubleshooting, please check the GROMACS
>
> website at http://www.gromacs.org/Documentation/Errors
>

Did you visit this website and read the information it contains about how to 
deal with this error?  You're asking pdb2gmx to be magic, which it isn't.

-Justin

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

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

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
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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