[gmx-users] itp file not found

[su]

Dear James 
I think you din't give Justin a chance to reply 😉 I mean you solved your query yourself. Rather, i was waiting for Mark's sarcastic comment 😀😀 Well, i had the same problem but like you, it was solved. 
Best Regards
Suniba

Sent from my iPhone

> On 24-Jul-2015, at 7:05 am, James Lord <jjamesgreen110 at gmail.com> wrote:
> 
> 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
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