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您好，请问您的这个问题解决了吗？我也遇到同样的情况，想询问一下你。
Energy minimization has stopped, but the forces have not converged to the
requested precision Fmax < 1000 (which may not be possible for your system).
It stopped because the algorithm tried to make a new step whose size was too
small, or there was no change in the energy since last step. Either way, we
regard the minimization as converged to within the available machine
precision, given your starting configuration and EM parameters.
Double precision normally gives you higher accuracy, but this is often not
needed for preparing to run molecular dynamics.
writing lowest energy coordinates.
Steepest Descents converged to machine precision in 15 steps,
but did not reach the requested Fmax < 1000.
Potential Energy = -9.0887492e+04
Maximum force = 1.1054751e+04 on atom 51
Norm of force = 3.9257712e+03 |
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发表于 Post on 2021-8-11 20:45:55
