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.