[gmx-users] Backbone freeze run
Nuno R. L. Ferreira
nunolf at ci.uc.pt
Fri Apr 2 19:06:01 CEST 2004
On Friday 02 April 2004 05:56 pm, Deepa Rajamani wrote:
> 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
Increase your tau_p ?
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