[gmx-users] distance restraint

[Linlin Sun]

Hi everyone!

I want to add the distance restraint for some atom pairs. However, it is not working at all. The yielded bond length can easily go beyond 0.5~0.6 nm. Has anyone got a hint? Thanks very much!

[ distance_restraints]
;  ai  aj  type  index  type'  low  up1  up2  fac
15    79    1    0    1    0.00    0.40    0.42    1000000
15    77    1    0    1    0.00    0.40    0.42    1000000
21    47    1    1    1    0.00    0.40    0.42    1000000
21    46    1    1    1    0.00    0.40    0.42    1000000
27    5     1    2    1    0.00    0.40    0.42    1000000
27    45    1    2    1    0.00    0.40    0.42    1000000
33    78    1    3    1    0.00    0.40    0.42    1000000
33    82    1    3    1    0.00    0.40    0.42    1000000
51    114   1    4    1    0.00    0.40    0.42    1000000
51    111   1    4    1    0.00    0.40    0.42    1000000
57    47    1    5    1    0.00    0.40    0.42    1000000
57    43    1    5    1    0.00    0.40    0.42    1000000
63    9     1    6    1    0.00    0.40    0.42    1000000
63    5     1    6    1    0.00    0.40    0.42    1000000
69    117   1    7    1    0.00    0.40    0.42    1000000

Best regards,

Linlin Sun