[gmx-users] Unable to add ions...

Mark Abraham Mark.Abraham at anu.edu.au
Tue Oct 10 16:06:54 CEST 2006

sharada wrote:
> 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.


More information about the gromacs.org_gmx-users mailing list