[gmx-users] itp file not found

[James Lord]

Hi All,
Problem solved.
http://www.gromacs.org/Documentation/Errors#Invalid_order_for_directive_xxx

Am I the only one missing Justin and his lovely comments??
Cheers
James

On Wed, Jul 22, 2015 at 11:11 PM, James Lord <jjamesgreen110 at gmail.com>
wrote:

> Hi all,
> 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/file/d/0B0YMTXH1gmQscndZcVJxZnZGU2M/view?usp=sharing
> https://drive.google.com/file/d/0B0YMTXH1gmQsVGV0WXBSMU1GbFU/view?usp=sharing
> Cheers
> James
>