[gmx-users] Distance restraints
grasp2 at mail.ru
Sat Nov 19 11:36:55 CET 2005
I would like to make a distance restraints. I create a file "disres.itp" with the following content:
[ distance_restraints ]
; ai aj type index type low up1 up2 fac
3177 3906 1 1 1 0.0 0.3 0.7 1
where the first atom is form "chain A" of my system and the second is from "SOL".
My question is:
What command should I untroduce in .top file and in what part of it, to make Grompp understand that the first atom is from CHAIN A and the second - from Solvent.
My top file is written below.
; This is your topology file
; Include forcefield parameters
; Include chain topologies
; Include water topology
; Position restraint for each water oxygen
[ position_restraints ]
; i funct fcx fcy fcz
1 1 1000 1000 1000
[ system ]
[ molecules ]
; Compound #mols
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