backwards energy minimization
- naveen
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6 years 6 months ago #7400
by naveen
backwards energy minimization was created by naveen
Hi.
I've been trying to work through backwards.py tutorial. However, the second step2 (EM without nonbonded interactions) can only complete 90 of the 500 prescribed steps, as there was no energy change from previous steps. The initram shell continues to run and then fails on step3(EM with nonbonded interactions) immediately.
Any suggestions?
I've been trying to work through backwards.py tutorial. However, the second step2 (EM without nonbonded interactions) can only complete 90 of the 500 prescribed steps, as there was no energy change from previous steps. The initram shell continues to run and then fails on step3(EM with nonbonded interactions) immediately.
Any suggestions?
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- riccardo
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6 years 6 months ago - 6 years 6 months ago #7401
by riccardo
Replied by riccardo on topic backwards energy minimization
Hi naveen,
Could you be more specific about the error messages that you get? Does the EM2 actually converge?
Could you be more specific about the error messages that you get? Does the EM2 actually converge?
Last edit: 6 years 6 months ago by riccardo.
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