Thanks. Sincerely, Shima
----- Original Message ----- From: Justin Lemkul <jalem...@vt.edu> To: Discussion list for GROMACS users <gmx-users@gromacs.org> Cc: Sent: Thursday, October 11, 2012 3:00 PM Subject: Re: [gmx-users] Secondary structure after InflateGRO step - protein in lipid membrane On 10/11/12 7:27 AM, Shima Arasteh wrote: > This is a sample of energy minimization, solvation and ion neutralization in > my own system ( protein in POPC): > > Steepest Descents converged to Fmax < 100 in 18240 steps > Potential Energy = -1.0357691e+06 > Maximum force = 8.0741402e+01 on atom 4716 > Norm of force = 3.1694601e+00 > > I think it seems sensible, however I am not sure. > > Perfectly reasonable. You achieved an Fmax below the desired value and its magnitude makes sense given the size of the system. -Justin -- ======================================== Justin A. Lemkul, Ph.D. Research Scientist Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin ======================================== -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
