[gmx-users] Atomtype '15.9994' not found

[Justin A. Lemkul]

hazizian wrote:
> Hi
> I am doing md with protein-LYS-PLP (pyridoxal phosphate) which attach 
> covalently. I could generate the DRG.itp, DRGPH.pdb files using PRODRG 
> server. then merge DRG.itp in to the topol.top and DRGPH.pdb into the 
> protein pdb file. When I use the grompp step before the energy minimization 
> I encounter a problem:
>  
> -------------------------------------------------------
> Program grompp_mpi, VERSION 3.3.3
> Source code file: toputil.c, line: 61
> 
> Fatal error:
> Atomtype '15.9994' not found!
> -------------------------------------------------------
> 
> What should I do to eliminate the error?

Looks like you've placed the atom's mass (guessing it's an oxygen?) in the wrong 
column.  Refer to Chapter 5 for proper formatting.

-Justin

> Thank you in advance
>  
> 
> 
> 
> 
> 
> 
> 
> --
> Tehran University of Medical Sciences
> www.tums.ac.ir
> 
> 

-- 
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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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