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bug fix for reading the topology file when using large solvents #852

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merged 1 commit into from
Aug 18, 2023

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@edoapra edoapra commented Aug 18, 2023

Bug that shows up in MD and QM/MM runs.
The code changes are bracketed with “c aa”. This file belongs to src/space.
Essentially, the old code is not reading the topology file correctly in a certain place in the topology file.
This bug only shows up when you have a particularly large solvent. I
The new code was adapted from prepar/pre_toprd.F to read the topology file correctly at that place in the topology file.
Code changes contributed by Amity Andersen

@nwchemgit nwchemgit merged commit 8958c7b into nwchemgit:master Aug 18, 2023
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2 participants