Continue terminated calculations

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James Bond

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Jun 14, 2021, 6:59:08 PM6/14/21

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Dear All,

Since energy calculations are long enough for large systems, is there a way to continue decomposition analysis that was accidentally terminated?

Thank you in advance!

Mario Sergio Valdes

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Jun 14, 2021, 7:25:07 PM6/14/21

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Hi and welcome!

Unfortunately not. It is one of the features that we want to implement (https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/projects/1#card-58251092) However, we have assigned it a low priority since it requires a considerable amount of work and it can be a bit difficult to implement. As the energy calculations are relatively fast (compared to simulation), we consider it better to invest our effort in implementing new characteristics and types of calculations. We regret not having a better solution momentarily

Mario S.

James Bond

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Jun 18, 2021, 5:48:22 AM6/18/21

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It's a pity but fair enough!

Thank you for the answer and your definitely great job!
Good luck with your project!:)

вторник, 15 июня 2021 г. в 02:25:07 UTC+3, mariosergi...@gmail.com:

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