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 <jjamesgreen...@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 <jjamesgreen...@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 > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.