hello gromacs, i want to know the changes to be done in md.mdp files for 10 ns. i am trying to run it but it's showing the following message.
Steepest Descents: Tolerance (Fmax) = 1.00000e+01 Number of steps = 10000000 Step= 0, Dmax= 1.0e-02 nm, Epot= -5.01412e+06 Fmax= 3.66197e+03, atom= 4032 Step= 2, Dmax= 5.0e-03 nm, Epot= -5.01438e+06 Fmax= 2.17491e+04, atom= 4032 Step= 3, Dmax= 6.0e-03 nm, Epot= -5.01456e+06 Fmax= 9.13099e+03, atom= 4032 Step= 5, Dmax= 3.6e-03 nm, Epot= -5.01468e+06 Fmax= 9.44298e+03, atom= 4032 Step= 10, Dmax= 2.7e-04 nm, Epot= -5.01470e+06 Fmax= 8.04093e+03, atom= 4032 Step= 11, Dmax= 3.2e-04 nm, Epot= -5.01472e+06 Fmax= 6.36864e+03, atom= 4032 Step= 12, Dmax= 3.9e-04 nm, Epot= -5.01474e+06 Fmax= 4.35105e+03, atom= 4032 Step= 14, Dmax= 2.3e-04 nm, Epot= -5.01476e+06 Fmax= 3.13319e+03, atom= 4032 Step= 16, Dmax= 1.4e-04 nm, Epot= -5.01478e+06 Fmax= 2.39737e+03, atom= 4032 Step= 18, Dmax= 8.4e-05 nm, Epot= -5.01478e+06 Fmax= 1.98224e+03, atom= 4032 Step= 21, Dmax= 2.5e-05 nm, Epot= -5.01479e+06 Fmax= 1.88313e+03, atom= 4034 Step= 22, Dmax= 3.0e-05 nm, Epot= -5.01479e+06 Fmax= 1.68824e+03, atom= 4032 Step= 23, Dmax= 3.6e-05 nm, Epot= -5.01479e+06 Fmax= 1.50693e+03, atom= 4032 Step= 25, Dmax= 2.2e-05 nm, Epot= -5.01479e+06 Fmax= 1.39532e+03, atom= 4032 Step= 26, Dmax= 2.6e-05 nm, Epot= -5.01480e+06 Fmax= 1.30313e+03, atom= 4032 Step= 27, Dmax= 3.1e-05 nm, Epot= -5.01481e+06 Fmax= 1.12668e+03, atom= 4034 Step= 28, Dmax= 3.8e-05 nm, Epot= -5.01482e+06 Fmax= 9.41676e+02, atom= 4034 Step= 30, Dmax= 2.3e-05 nm, Epot= -5.01483e+06 Fmax= 8.67996e+02, atom= 4032 Step= 31, Dmax= 2.7e-05 nm, Epot= -5.01483e+06 Fmax= 6.80316e+02, atom= 4034 Step= 32, Dmax= 3.2e-05 nm, Epot= -5.01484e+06 Fmax= 5.66923e+02, atom= 4034 Step= 33, Dmax= 3.9e-05 nm, Epot= -5.01485e+06 Fmax= 3.30411e+02, atom= 1881 Step= 35, Dmax= 2.3e-05 nm, Epot= -5.01487e+06 Fmax= 3.12606e+02, atom= 1881 Step= 37, Dmax= 1.4e-05 nm, Epot= -5.01488e+06 Fmax= 3.86990e+02, atom= 92925 Step= 38, Dmax= 1.7e-05 nm, Epot= -5.01489e+06 Fmax= 3.70596e+02, atom= 286823 Step= 40, Dmax= 1.0e-05 nm, Epot= -5.01489e+06 Fmax= 4.65471e+02, atom= 142601 Step= 41, Dmax= 1.2e-05 nm, Epot= -5.01490e+06 Fmax= 4.51394e+02, atom= 155810 Step= 43, Dmax= 7.3e-06 nm, Epot= -5.01490e+06 Fmax= 6.46500e+02, atom= 167601 Step= 47, Dmax= 1.1e-06 nm, Epot= -5.01490e+06 Fmax= 4.30994e+03, atom= 214498 Stepsize too small, or no change in energy. Converged to machine precision, but not to the requested precision Fmax < 10 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. Back Off! I just backed up traj.trr to ./#traj.trr.12# Back Off! I just backed up md.pdb to ./#md.pdb.8# Steepest Descents converged to machine precision in 48 steps, but did not reach the requested Fmax < 10. Potential Energy = -5.0149030e+06 Maximum force = 6.4650037e+02 on atom 167601 Norm of force = 7.3590344e+04 Kindly help me in this regard.I am attaching md.mdp file in which i have made the changes. -- akalabya N.I.T.Rourkela
md.mdp
Description: Binary data
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