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Problem in energy minimization #37

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heman3333 opened this issue Feb 19, 2024 · 0 comments
Open

Problem in energy minimization #37

heman3333 opened this issue Feb 19, 2024 · 0 comments

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@heman3333
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So I have prepared the forcefield for 1,1-dimethyl urea molecule using poltype2. But could not do the energy minimization of aqueous solution of 1,1-dimthyl urea properly.
Here is the output from the energy minimization output file:

Limited Memory BFGS Quasi-Newton Optimization :

QN Iter F Value G RMS F Move X Move Angle FG Call Comment

 0      435.7564     9.0882                                   1

100 -6542.3830 2.8494 21.7142 0.0070 71.40 133 Success
200 -7606.5827 2.4792 6.3827 0.0070 73.93 233 Success
300 -8030.6801 1.9950 2.5074 0.0063 81.73 334 Success
318 -8052.9688 17.4755 -0.0000 0.0000 89.05 380 BadIntpln

LBFGS -- Incomplete Convergence due to BadIntpln

Final Function Value : -8052.9688
Final RMS Gradient : 17.4755
Final Gradient Norm : 1034.4556

TINKER-HP is Exiting following Normal Termination

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