Dear Mark, Thank you for your reply.
When you do not change any parameters except one thing in mdp file(PME to ewald as the paper said that)and then your system converges, for me it means the problem is related to choosing the right method for calculation of the electrostatic potential energy. What's your point on it? ----- Mark wrote: Hi, What makes you think the PME algorithm, rather than your choices of settings for it (and twenty other things), is the problem? Mark On Wed, Jun 4, 2014 at 7:57 AM, Ali Alizadeh <ali.alizadehmojarad at gmail.com <https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users>> wrote: >* Dear All users, *>>* I have encounter this error: *>>* ------------- *>* Fatal error: *>* No parallel Ewald. Use PME instead. *>* -------------- *>>* I used 8 cores and gromacs 4.5.5, for doing my calculations. I should use *>* ewald method because *>>* my system can not converge using PME it heats up my system. Are there any *>* suggestions? *>>>>* -- *>* Sincerely *>>* Ali Alizadeh *>* --* -- Sincerely Ali Alizadeh -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.