[gmx-users] Invalid angle type 0 error during minimization.

[Justin A. Lemkul]

sreelakshmi ramesh wrote:
> Dear all,
>                i am trying to simulate a double walled cnt in tip4p 
> water using oplsaa force field.
>                first i used
>  *g_x2top -f carbon.pdb -o carbon.top*  ( successfully created the topology)
> * editconf -f carbon.pdb -o carbon_newbox.gro -c -box 3.41840 3.44350 5.5965
>  genbox -cp carbon_newbox.gro -cs tip4p -o out.gro -p  carbon.top (setup 
> the box adn solvated it)
> *
> 
> now if i run minimization as
>  grompp  -f em.mdp -c out.gro  -o topol.tpr -p carbon.top
> it gives me the following error.
> 
> *Program grompp, VERSION 4.5.3
> Source code file: topdirs.c, line: 97
> 
> Fatal error:
> Invalid angle type 0
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> 
> i had included the .itp file in topology file.any suggestions please.
> 

Apparently one of the atoms was assigned a type of zero, which is invalid. 
Inspect the topology to determine the source of the error.

-Justin

-- 
========================================

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

========================================