[gmx-users] distance restrainrts problem

[Павел Кудрявцев]

Hi,
I'm trying to apply some distance restraints to several H-bonds in my
systems (all in protein) . Due to manual I added following lines
[ distance_restraints ]
; ai     aj     type index type’ low up1  up2 fac
  3880   4829    1    0     1     0.0 0.22 0.4 1.0
  3880   7692    1    0     1     0.0 0.22 0.4 1.0
  4820   6654    1    1     1     0.0 0.22 0.4 1.0
  4820   6700    1    1     1     0.0 0.22 0.4 1.0
  6652   6889    1    2     1     0.0 0.22 0.4 1.0
  6652   6856    1    2     1     0.0 0.22 0.4 1.0
in itp. file

and following lines
disre                    = simple
disre_weighting          = equal
disre_mixed              = no
disre_fc                 = 1000
disre_tau                = 0

in .mdp file. Next md simulation run fine and after it I see Dist.-Rest.
option when executing g_energy, but I don't see any distinct influence on
trajectory - all restrainted distances seems to be free and sometimes even
exceeding 4 angstrom. I tried to change index, type', disre_fc values from
1000 to 200000, but nothing helped.
Besides that when I'm trying to use g_disre I'm getting following error -
'Segmentation fault'
So what's wrong and how can I be sure that distance restraints works?
thanks in advance.
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