[gmx-users] Problem with http://www.gromacs.org/Documentation/Tutorials page
jalemkul at vt.edu
Thu Sep 19 16:41:57 CEST 2013
On 9/19/13 10:38 AM, Ray Sheppard wrote:
> On the page sited above, it says:
> General GROMACS Use
> * A step-by-step demo and several simple examples are available in the
> share/tutor subdirectory of your GROMACS installation.
> However, In the tarfile for version 4.6.3, the directories under "share" are:
> rsheppar at login1:/N/dc/projects/ray/br2/testdir/gromacs-4.6.3/share> ls -l
> total 36
> -rw-r----- 1 rsheppar hpc 1922 Jul 5 09:52 CMakeLists.txt
> -rw-r----- 1 rsheppar hpc 79 Jul 5 09:52 README.tutor
> -rw-r----- 1 rsheppar hpc 13084 Jul 5 09:52 README_FreeEnergyModifications.txt
> drwxr-x--- 4 rsheppar hpc 4096 Jul 5 10:06 html
> drwxr-x--- 3 rsheppar hpc 4096 Jul 5 10:06 template
> drwxr-x--- 21 rsheppar hpc 4096 Jul 5 10:06 top
> Opening README.tutor only points back to the WWW page I started with. I only
> want a simple, idiot test to verify the operation of mdrun in parallel. Have
> the included tutorials been dropped or moved? Could someone please edit the web
> page to fit the current structure? Thank you.
The "built-in" tutorial was removed because it was wildly outdated and not
particularly useful (and also not completely fool-proof). I will remove this
reference from the web page.
For a straightforward test, it should be very easy to build a simple box of
water of arbitrary size to do a few runs.
Justin A. Lemkul, Ph.D.
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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