[gmx-users] gromacs 4.6.1 installation problem

[Justin Lemkul]

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

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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