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Question about gfnff_ini.f90 in v6.6.1 and 6.7.1 #1211

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venturellac opened this issue Mar 6, 2025 · 0 comments
Open

Question about gfnff_ini.f90 in v6.6.1 and 6.7.1 #1211

venturellac opened this issue Mar 6, 2025 · 0 comments

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@venturellac
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I noticed that on my system the gfnff force field initialization in v6.7.1 is quite slow compared to v6.6.1. Is there a fundamental reason for this (e.g. more robust algorithm), or is something wrong with my installation? In particular, the EEQ step for a large protein (~6000 atoms) used to be almost instant, now it takes around 5-10 minutes. Any insight would be greatly appreciated!

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