[gmx-users] Distance restraints
Иванов Миша
grasp2 at mail.ru
Sat Nov 19 11:36:55 CET 2005
Dear users,
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.
Sicerely yours,
Misha Ivanov
; This is your topology file
; ?
;
; Include forcefield parameters
#include "ffgmx.itp"
; Include chain topologies
#include "1_A.itp"
#include "1_B.itp"
; Include water topology
#ifdef FLEX_SPC
#include "flexspc.itp"
#else
#include "spc.itp"
#endif
#ifdef POSRES_WATER
; Position restraint for each water oxygen
[ position_restraints ]
; i funct fcx fcy fcz
1 1 1000 1000 1000
#endif
[ system ]
; Name
?
[ molecules ]
; Compound #mols
Protein_A 1
Protein_B 1
SOL 223
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