[gmx-users] Fatal error: Atomtype CB not found

[Justin A. Lemkul]

ITHAYARAJA wrote:
> Dear Sir
> 
> Greetings!
> 
> I am following every gromacs applications based on your manuals. I now 
> get stuck in grompp -energy minimization step during generation of .tpr 
> file for my ligand and protein. the error which i found is the following,
> 
> 
> Ignoring obsolete mdp entry 'title'
> Ignoring obsolete mdp entry 'cpp'
> 
> Back Off! I just backed up mdout.mdp to ./#mdout.mdp.5#
> 
> WARNING 1 [file em.mdp, line unknown]:
>   Unknown or double left-hand 'coulomtype' in parameter file
> 
> 
> checking input for internal consistency...
> processing topology...
> Opening library file /usr/share/gromacs/top/
> ffG43a1.itp
> Opening library file /usr/share/gromacs/top/ffG43a1nb.itp
> Opening library file /usr/share/gromacs/top/ffG43a1bon.itp
> Opening library file /usr/share/gromacs/top/ff_dum.itp
> Generated 279 of the 1225 non-bonded parameter combinations
> 
> -------------------------------------------------------
> Program grompp, VERSION 4.0.7
> Source code file: ../../../../src/kernel/toppush.c, line: 947
> 
> Fatal error:
> Atomtype CB not found
> -------------------------------------------------------
> 
> Sir, I couldn't understand what did it refers to? So I kindly request 
> you spare your little time from your busy schedule to solve this problem.
> 

You're mixing and matching force fields.  Atom type CB does not exist in 
Gromos96 43A1, it comes from the deprecated ffgmx force field.

-Justin

> Thank you, Sir
> 
> 
> -- 
> **
> Ithayaraja M,
> Research Scholar,
> Department of Bionformatics,
> Bharathiar University,
> Coimbatore 641 046,
> Tamil Nadu
> India
> 

-- 
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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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