On 9/18/12 8:08 AM, Praveen Kumar Sappidi wrote:
Hi all
Am Simulating Ethanol-water system using Gromacs4.0.7
the problem is am not able to calculate number of hydrogen bonds in ethanol
and water-ethanol.
i can see a small peak at 0.24 of Ethanol-water RDFs and visually also i can
see hydrogen bonding is formed
am using command g_hbond -f *.xtc -s *.tpr -n *.ndx -num .xvg
please help if anyone knows the solution
You haven't described why the above command failed to produce what you wanted.
g_hbond should prompt you to choose groups, which should include ethanol and
water, so you can create plots of ethanol-ethanol, water-water, and
ethanol-water hydrogen bonds.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
