Currently, our functional test for hydrogels takes about 30 min to run to get relatively low accuracy values. This is not ideal for a functional test for the following reasons:
- 30 minutes is a long time for debugging, which hinders the development of the library. Furthermore, it is a significant computer cost for a test that is routinely run every second week.
- The current accuracy should be sufficient to detect bugs breaking the code significantly but more subtle bugs may sneak past the not so tight accuracy of the text.
Our preliminary results with smaller systems (15 monomers per chain, 0.5 M of added salt) did not yield a significant gain in computer time compared with the current benchmark based in the Landsgesell2022 publication (40 monomers per chain and 0.01 M of added salt). However, such preliminary calculations might have been affected by overheads due to excessive equilibrations of the system and should be revisited.
Currently, our functional test for hydrogels takes about 30 min to run to get relatively low accuracy values. This is not ideal for a functional test for the following reasons:
Our preliminary results with smaller systems (15 monomers per chain, 0.5 M of added salt) did not yield a significant gain in computer time compared with the current benchmark based in the Landsgesell2022 publication (40 monomers per chain and 0.01 M of added salt). However, such preliminary calculations might have been affected by overheads due to excessive equilibrations of the system and should be revisited.