Sir, I am studying the dynamics of membrane proteins using KALP-15 in DPPC. Output of energy minimization step is like this.
Reached the maximum number of steps before reaching Fmax < 100 writing lowest energy coordinates. Steepest Descents did not converge to Fmax < 100 in 20001 steps. Potential Energy = -2.3055431e+05 Maximum force = 4.9160068e+02 on atom 3105 Norm of force = 8.8015385e+00 Is it wrong to do equilibration step further? and how to converge energy here? -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
