I performed an NVT simulation.
On Wed, Jun 4, 2014 at 3:12 PM, Ali Alizadeh <ali.alizadehmoja...@gmail.com> wrote: > 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 > -- 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.
