[gmx-users] Backbone freeze run

Deepa Rajamani deepsri at tonka.bu.edu
Fri Apr 2 18:57:01 CEST 2004


I have been trying to run MD on my protein with all back bone atoms frozen
in position. I get the following error, does anyon have any suggestions to
get past this error:

Constraint error in algorithm Lincs at step 8

t = 0.016 ps: Water molecule starting at atom 13791 can not be settled.
Check for bad contacts and/or reduce the timestep.Wrote pdb files with
and current coordinates

Step 8  Warning: pressure scaling more than 1%, mu: 1.18795 1.18795


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