Mr Bernard Ramos
bgrquantum at yahoo.com
Mon Oct 10 15:37:15 CEST 2011
I have some questions on g_hbond. According to Manual 4.5.4, hydrogen-bonds are counted/determined by g_hbond based on angle and distance cut-offs. The distance cut-off is based on the acceptor-donor distance. However, the online manual says that the distance is based on Hydrogen - Acceptor distance? The link to the online manual is as follows:
I am using Gromacs 4.5.3. I found out that g_hbond does not give the correct counts due to a bug
I am fairly new to using Gromacs with limited knowledge in programming. How do I get this bug fixed with my current version? How can I patch the fix suggested above?
The other question will be. Does the most recent version has the g_hbond fixed? I use Gromacs via Cygwin. Just in case I install the the new version, I would like to keep my old one. Is it ok, or do I have remove it?
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