[gmx-users] Invalid order for directive implicit_genborn_params

rdwducl robert.darkins.11 at ucl.ac.uk
Mon Dec 2 03:52:14 CET 2013


I am trying to use implicit solvation but I am getting the following error
from the preprocessor:

Program grompp_mpi, VERSION 4.6.4
Source code file:
/home/robert/Research/Software/gromacs-4.6.4/src/kernel/topio.c, line: 734

Fatal error:
Syntax error - File gbsa.itp, line 1
Last line read:
'[ implicit_genborn_params ]'
Invalid order for directive implicit_genborn_params
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

My topology file:

#include "ffG45a3.itp"
#include "cta.itp"
#include "ions.itp"
#include "gbsa.itp"

[ system ]
CTAC micelle implicit

[ molecules ]
CTA        80
CL-        80

The #includes are pretty self-explanatory but here is the head of gbsa.itp:

[ implicit_genborn_params ]
C16 1.0 1 1.0 0.207 1.0
C15 1.0 1 1.0 0.207 1.0
C14 1.0 1 1.0 0.207 1.0

I have read the manual regarding the order of directives in the topology
file but that hasn't helped me.

Perhaps I'm just tired. Can anyone see the problem?

Thanks very much!

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