When I minimize a structure, I can get down to the force max being <0.01
Low-Memory BFGS Minimizer converged to Fmax < 0.01 in 6839 steps Potential Energy = -5.12340607768673e+03 Maximum force = 6.68907856457542e-03 on atom 3029 Norm of force = 2.19978176343026e-03 kJ/nm. However, when I try to perform a normal mode analysis, it complains that the maximum energy is >30 kJ/mn. Non-cutoff electrostatics used, forcing full Hessian format. Allocating Hessian memory... Maximum force: 3.91984e+01 Maximum force probably not small enough to ensure that you are in an energy well. Be aware that negative eigenvalues may occur when the resulting matrix is diagonalized. I've restarted from the binary .trr output (-t option) , and I'm using double precision. Any suggestions as to why the force max is not the asme on restarting? Only difference is going from l-bfgs to nm. I've seen some older comments on this, but no resolution and nothing recent. -- 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
