[gmx-users] Distance restraints

[Dmitry Kovaskyy]

Hi,

I try to impose distance restraints on N and O atoms that should form
H-bond

The entry in top file is 

 [ distance_restraints ]
; ai	aj 	type	index	type	low	up1	up2	fac
  247	1195	 1	3	1	0.0	0.67	0.69	2.0

atoms belong to different chains

grompp returns an error:
Fatal error: [ file "Nat_sub1.top", line 39 ]:
             Atom index (247) in distance_restraints out of bounds (1-3)

What it could be?

Dima

PhD Student Dmytro Kovalskyy
MD Group 
Rijksuniversiteit Groningen
Nijenborgh 4
9747 AG Groningen
The Netherlands
e-mail: d.kovalskyy at chem.rug.nl