[gmx-users] reaction field: lots of warnings and errors

w.j.schravendijk at students.pharm.uu.nl w.j.schravendijk at students.pharm.uu.nl
Fri Feb 22 16:02:55 CET 2002

Thank you for your answer. I've adjusted the values, but the only thing
that changes is that I get the

t = 0.002 ps: Water molecule starting at atom 13619 can not be settled.
Check for bad contacts and/or reduce the timestep.

error when NOT using flex_spc :( Putting it back re-introduces the other

(Introducing flex_spc was mentioned as a solution to the 'settling'
problem in this mailinglist several months ago...)

I guess I can try to add some counterions to my box, just to see if that
is the main cause of my troubles.

Groetjes, Pim

> There are several problems in your setup,
> but the main problem is probably that your rcoulomb is much
> too small, you should use 1.4
> A second problem is that your rlist is also too small, use 0.9
> And you should not use flexible spc, than you can also increase
> your timestep to 0.002
> Berk.
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