On 3/11/19 5:45 PM, Mario Andres Rodriguez Pineda wrote:
If i don't use -maxwarn option they send me the same error.
Omitting -maxwarn won't fix problems, but it is a very bad habit to casually use -maxwarn as it overrides critical problems with your input.
I see also this: WARNING 1 [file topol.top, line 23986]: You are using Ewald electrostatics in a system with net charge. This can lead to severe artifacts, such as ions moving into regions with low dielectric, due to the uniform background charge. We suggest to neutralize your system with counter ions, possibly in combination with a physiological salt concentration. Cheking the archive toppol.top this line is empty I'm try to minimize the energy of my protein in vacum, whithout ions or solvent
As the message says, you shouldn't be using PME for this system. In vacuum, you should be using plain cutoff electrostatics with infinite cutoffs (rlist=rcoulomb=rvdw=0).
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Assistant Professor Office: 301 Fralin Hall Lab: 303 Engel Hall Virginia Tech Department of Biochemistry 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.thelemkullab.com ================================================== -- 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.
