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Adjust tolerance of QS/regtest-gpw-4/spin_restraint.inp

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Ole Schütt 2025-07-24 18:30:48 +02:00 • committed by Ole Schütt
parent e4c8c769b3
commit 7a33b045ee
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2
tests/QS/regtest-gpw-4/TEST_FILES.toml
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@ -31,7 +31,7 @@
# Spin density DDAP charges
"H2O+SC.inp" = []
# spin restraint
"spin_restraint.inp" = [{matcher="E_total", tol=2e-10, ref=-4.63875114446213}]
"spin_restraint.inp" = [{matcher="E_total", tol=4e-10, ref=-4.63875114446213}]
#New grouping colvar
"H2O-meta_g.inp" = [{matcher="E_total", tol=2e-14, ref=-17.16168353866058}]
#Colvar for hydronium