[gmx-users] Unable to add ions...
Mark.Abraham at anu.edu.au
Tue Oct 10 16:06:54 CEST 2006
> Thanks Mark and Wassenaar for the suggestios . Further I could do the
> em , pr and md simulations on my system however
> these would not work with coulombtype = PME . But when I remove this
> line from the em.mdp ,pr.mdp and md.mdp files my runs went on without
> any errors . What is the reason ?
Perhaps the error messages with coulombtype = PME would be instructive here.
Also, almost certainly, your .mdp parameter sets for at least one of
with or without PME are garbage - there's a lot of co-dependence.
> anything to do with my system that
> PME does not support ? the programs just hang for a long time.
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