[gmx-developers] g_hbond

Nilesh Dhumal ndhumal at andrew.cmu.edu
Tue Apr 12 14:40:49 CEST 2011


I am intested in O-H---CL interaction in my system.

I tried to use contact and -da together with following  command

g_hbond -f 3.trr -s 3.tpr -n hbond19.ndx -nonitacc   -noda   -r 0.5
-contact   -num

I am getting following error.

Fatal error:Can not analyze contact between H and A: turn off -noda


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