[gmx-users] Water molecule can't be settled

Christopher Tran chr.tran at utoronto.ca
Fri Jul 9 18:16:37 CEST 2004

Quoting Tanos <tanos at ime.eb.br>:

> 	Hi,
> 	I am facing a strange problem: Some of my MD simulations are stopping 
> with a mesage like this:
> "t = 70.006 ps: Water molecule starting at atom 75402 can not be 
> settled. Check for bad contacts and/or reduce the timestep. Wrote pdb 
> files with previous and current coordinates"
> 	In a first inspection I didn't find out any bad contatc.
> 	Have someone already faced such a problem and knows the best way to 
> solve it ??? Way this problem didn't happened in the PR simulation I've 
> done before MD ???
> 	Thanks in advance !!!!
> 	Tanos C. C. Franca
> 	Rio de Janeiro - RJ
> 	Brazil

Try re-running the simulation starting from an earlier time... ie 50 ps. 

Also, if you haven't done so, try searching the mailing list archives 
regarding this -- lots of suggestions can be found there.  The search string  
' water settled "not" ' should do it.

Christopher Tran
chr.tran at utoronto.ca

More information about the gromacs.org_gmx-users mailing list