[gmx-users] Hbonds - Res - Ligand

[Steven Neumann]

Dear Gmx Users,

I have compared average number of hbonds per time frame between my ligand
and protein:

1) Using trajectory obtained straight after simulations:

g_hbond -f md2.trr -s md2.tpr -n SystemGRP.ndx -num 91withLigandsHbond.xvg

Avergage number of hbonds: 0.146

2) Using trajectory modified by trjconv according to the PBC workflow on
www.gromcacs.org :

g_hbond -f md2final2.xtc -s md2.tpr -n SystemGRP.ndx -num
91withLigandsHbond.xvg

Avergage number of hbonds: 0.156

Does anyone know why this value changed and I obtained slightly different
results?

Thank you,

Steven
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20111028/b186d94b/attachment.html>