On 9/19/13 10:38 AM, Ray Sheppard wrote:
Hello,
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@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The "built-in" tutorial was removed because it was wildly outdated and not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
--
==================================================
Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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