[gmx-users] protonation state with pdb2gmx

[Justin A. Lemkul]

Yamin, Peyman wrote:
> Hello,
> 
> with pdb2gmx I want to choose the protonation state of a GLN interactively.
> When I choose +1 protonation state, I get the following error: Residue 'QLN'
> not found in residue topology database. But the program has itself suggested
> the QLN as the name of this protonation state!!
> 

Then you've chosen a force field for which the name QLN simply doesn't apply :)

In fact, the only force field with QLN is OPLS.

-Justin

> Would be pleased by your comments! cheers, Peyman
> 
> 
> 
> 
> 
> 
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-- 
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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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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