[gmx-users] g_hbond never shows hbond with HW2

[Ebert Maximilian]

Thanks Justin. I just found out myself and wanted to answer my own question. But you are just too fast.

Have a good one,

Max

> On May 1, 2015, at 11:30 AM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 
> 
> 
> On 5/1/15 11:27 AM, Ebert Maximilian wrote:
>> Dear list,
>> 
>> I discovered something strange today. In my hbond search i find only HW1 of the water forming a hydrogen bond as donor hydrogen and never HW2. Is this due to the fact that I am using SPC water? I can see the atom IDs of HW2 in the [ donors_hydrogens_Water ] entry in the ndx file. So technically GROMACs searched for HW2 donor connections but never finds any. However, thousands of hbonds are found with HW1.
>> 
>> Any thoughts on that? Thanks,
>> 
> 
> This is default behavior because of -merge.  If you want to differentiate between different H on the same donor, use -nomerge.
> 
> -Justin
> 
> -- 
> ==================================================
> 
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
> 
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
> 
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
> 
> ==================================================
> -- 
> Gromacs Users mailing list
> 
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
> 
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> 
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.