[gmx-users] Re: g_hbond modification
David van der Spoel
spoel at xray.bmc.uu.se
Tue Nov 9 07:21:23 CET 2010
On 2010-11-08 22.10, Robin C. Underwood wrote:
> Thanks for the prompt reply Justin, but I'm still not convinced that I can
> extract the information I seek from the g_hbond program without modification.
> I realize this wasn't clear in my initial message: I would like to know how many
> OH donors are not participating in ANY hydrogen bonds.
check out the -nhbdist flag.
> If I calculate the number of non-hydrogen bound OH donors as the difference
> between the number of pairs that meet the distance requirement, and the actual
> number of hydrogen bonds (column 3 minus column 2 in hbnum), then I would be
> over-counting, as this does not exclude pairs with OH donors that are also
> included in a hydrogen bond with another O acceptor.
> Quoting "Robin C. Underwood"<rcunderw at purdue.edu>:
>> I would like to modify the g_hbond code (or preferably, know how to
>> g_hbond if it is already capable) to count the number of non-hydrogen bound
>> water OH donors in a simulation. I define a non-hydrogen bound donor as one
>> does not meet the distance requirement, or one that may meet the distance
>> requirement for a hydrogen bond, but does not meet the angle requirement.
>> An inferred value of non-hydrogen bound OH donors is not exact because there
>> not a rigorously defined maximum value for the number of hydrogen bonds per
>> water, (e.g. a single OH donor may qualify as part of a hydrogen bond at two
>> adjacent water's O-acceptor sites, making the maximum possible number of
>> hydrogen bonds for the water of this particular OH donor greater than 4).
>> Is there a way to implement g_hbond to do this? If not, any specific
>> on what to consider, and how to modify the g_hbond source code to count
>> non-hydrogen bound water OH donors is greatly appreciated.
>> Robin C. Underwood
>> Chemistry Department
>> 560 Oval Drive
>> West Lafayette, IN 47907
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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