[gmx-users] what does the error mean

[Anton Feenstra]

xiaoyi li wrote:

> Hello,
> 
> My system is composed from two proteins, two axt molecules and a box of
> water. During the MD run by Gromacs, it is always stopped at 200ps or
> less because of error.
[...]
> t = 21.534 ps: Water molecule starting at atom 45552 can not be settled.
[...]
> What should I do?

Tell us more. Do you have temperature coupling and/or pressure coupling
turned on? How did you obtain & equilibrate your starting structure?
Are you using distances and/or position restraints? Which forcefield?
Twin-range cut-off or PME? Which cut-offs & nstlist? What timestep?


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
|             | "If You See Me Getting High, Knock Me Down"           |
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