[gmx-users] impropers and residue number

[Justin A. Lemkul]

Lara Bunte wrote:
> Hello
> 
> I got this error:
> 
> Fatal error:
> Atom ON1 is used in an interaction of type improper in the topology
> database, but an atom of that name was not found in residue
> number 1.
> 
> 
> What do this mean? How to fix it? 
> 
> 
> The Atom ON1 is declared in atomtypes.atp file. 
> 
> 
> In my .rtp file I used [ impropers ] and I use a charmm27 force field.
> 
> 

Impropers are specified in the .rtp file by atom name, not type.  So the error 
indicates that pdb2gmx (?) thinks an atom *named* ON1 should be present, which 
it is not.

-Justin

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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