[gmx-users] Fwd: itp file not found

[James Lord]

Hi all,
Sorry apparently my previous emails the shared links just contained one
file, apologize for that.
I am running energy minimization and grompp is complaining about following
error. I am using Gromacs version 4.6.3. On Gromacs website it is saying
that GROMOS96 54A7 files from ATB website  were added to 4.6.2 and later
versions right?
http://www.gromacs.org/About_Gromacs/Release_Notes/Versions_4.6.x
<https://webmail.vuw.ac.nz/owa/redir.aspx?SURL=TOLnFV9q38vJudxw-JZkbI7m1r4rIAoHfY4Juci2q9ENk7mUf5LSCGgAdAB0AHAAOgAvAC8AdwB3AHcALgBnAHIAbwBtAGEAYwBzAC4AbwByAGcALwBBAGIAbwB1AHQAXwBHAHIAbwBtAGEAYwBzAC8AUgBlAGwAZQBhAHMAZQBfAE4AbwB0AGUAcwAvAFYAZQByAHMAaQBvAG4AcwBfADQALgA2AC4AeAA.&URL=http%3a%2f%2fwww.gromacs.org%2fAbout_Gromacs%2fRelease_Notes%2fVersions_4.6.x>

  Program grompp, VERSION 4.6.3
Source code file: /home/James/gromacs-4.6.3/src/gmxlib/gmxcpp.c, line: 293

Fatal error:
Topology include file "ffG54a7.itp" not found
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

 My first question is why this .itp file can't be located by grompp?

 I tried to bypass it and downloaded the gromos54a7.ff from ATB (
GROMOS_54A7_for_Gromacs_4.5.x_5.x.x.tar.gz
<https://webmail.vuw.ac.nz/owa/redir.aspx?SURL=cxl2s6da--E--3Qm8eDeHLVMVJnO0awk6_wjHfUmuHINk7mUf5LSCGgAdAB0AHAAOgAvAC8AYwBvAG0AcABiAGkAbwAuAGIAaQBvAHMAYwBpAC4AdQBxAC4AZQBkAHUALgBhAHUALwBhAHQAYgAvAGYAbwByAGMAZQBmAGkAZQBsAGQAXwBmAGkAbABlAHMALwBhAHQAYgBfAGcAcgBvAG0AYQBjAHMALwA1AC8AZwByAG8AbQBvAHMANQA0AGEANwBfAGEAdABiAC4AZgBmAC4AdABhAHIALgBnAHoA&URL=http%3a%2f%2fcompbio.biosci.uq.edu.au%2fatb%2fforcefield_files%2fatb_gromacs%2f5%2fgromos54a7_atb.ff.tar.gz>
)
and extracted the force field  and put it in my working directory. but
again grompp is not happy??!!

Program grompp, VERSION 4.6.3
Source code file: /home/James/gromacs-4.6.3/src/kernel/topio.c, line: 734

Fatal error:
Syntax error - File forcefield.itp, line 4
Last line read:
'[ defaults ]'
Invalid order for directive defaults
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

 the topology file and the included "decane_G54A7.itp" file in line 4 are
uploaded. Any thought would be greatly appreciated.

https://drive.google.com/open?id=0B0YMTXH1gmQscndZcVJxZnZGU2M

https://drive.google.com/open?id=0B0YMTXH1gmQsVGV0WXBSMU1GbFU
Cheers
James