[gmx-users] Bug/typo in ffG53a5/ffG53a6.rtp

[Justin A. Lemkul]

Justin A. Lemkul wrote:
> 
> Hi all,
> 
> I have noticed that there is a problem with the NH2 directive in 
> ffG53a5.rtp and ffG53a5.rtp.  The following lines are incorrect:
> 

Edit: that should read "ffG53a5.rtp and ffG53a6.rtp"

-Justin

>  [ impropers ]
>     -C -O N -CA gi_1
>      N  H H  -C gi_1
> 
> They refer to the H atoms by type, not name.  They should instead read:
> 
>  [ impropers ]
>     -C -O N -CA gi_1
>      N  H1 H2  -C gi_1
> 
> If the user runs pdb2gmx on a structure containing NH2 they will get a 
> fatal error:
> 
> "Atom H not found in residue 17 while adding improper"
> 
> I find that this typo has been present at least since version 3.3, and 
> remains in version 4.0.5.
> 
> -Justin
> 

-- 
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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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