Hi all, 1) I have embedded protein into popcbilayer 2) Energy minimisation 3) Later added ions by using genion, 4) When I am trying to run minimisation its showing following sentences
Stepsize too small, or no change in energy. 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 49 steps, but did not reach the requested Fmax < 100. Potential Energy = -2.1825061e+05 Maximum force = 4.3672461e+03 on atom 7008 Norm of force = 5.5597691e+04 my .mdp file is cpp = /usr/bin/cpp define = -DFLEX_SPC constraints = none integrator = steep nsteps = 500 ; ; Energy minimizing stuff ; emtol = 100 emstep = 0.01 nstcomm = 1.0 ns_type = grid rlist = 1.0 rcoulomb = 1.0 rvdw = 1.0 When I run minimisation before adding ions it ran fine but later not why? I have searched about solve this problem in archives list and I understood that this not an error. Can I proceed further simulations Any comments will be appreciated. Thanks in advance.
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