Hi all ! I was doing EM for a bilayer. While using the mdp file containing only the energy minimization terms my energy is minimized but i get the following :
Converged to machine precision, but not to the requested precision Fmax < 100 Double precision normally gives you higher accuracy. You might need to increase your constraint accuracy, or turn off constraints alltogether (set constraints = none in mdp file) writing lowest energy coordinates. Steepest Descents converged to machine precision in 111 steps, but did not reach the requested Fmax < 100. Potential Energy = -5.2422903e+05 Maximum force = 3.8640459e+03 on atom 18141 Norm of force = 7.6843672e+04 What are the implicationsof Fmax > 100 in my case. Also if i modify the mdp file and increase the terms to contains the temp and pressure coupling terms my energy comes out to be the same but at the same time my Fmax also converges to < 100. WHY SO? Please comment ! Thanks in ADVANCE. Kushal Seth _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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/mailing_lists/users.php