On 8/17/15 9:51 PM, Roshan Shrestha wrote:
I am about to burst into tears now, since I am unable to get in touch with you guys. My problem is regarding the installation of gromacs 4.6.1, I followed exactly what was said in https://rohitnarurkar.wordpress.com/2013/08/26/gromacs-installation-for-linux-users/ I followed with success till the last one,but when I typed grompp, it showed error like Program grompp, VERSION 4.6.1 Source code file: /home/roshan2004/Downloads/gromacs-4.6.1/src/gmxlib/futil.c, line: 593 File input/output error: grompp.mdp For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors with some information about gromacs above, when I typed which mdrun Program mdrun, VERSION 4.6.1 Source code file: /home/roshan2004/Downloads/gromacs-4.6.1/src/gmxlib/gmxfio.c, line: 524 Can not open file: topol.tpr For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors So, clearly, there are some errors, Now, how to fix this ?
If you simply type 'grompp' or 'mdrun' with no arguments, it tries to run the program using default file names. That's all the errors above indicate. There's nothing wrong with the installation.
Note that 4.6.1 is positively ancient and it is strongly advised that you upgrade to the latest release (5.1) for doing any new science.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 629 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 jalem...@outerbanks.umaryland.edu | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul ================================================== -- 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.
