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Adjust threshold of QMMM/QS/regtest-3/constr_hb_mm.inp

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Ole Schütt 2020-07-10 15:16:28 +02:00 • committed by Ole Schütt
parent 283c0c5360
commit 9d01cf9f2f
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2
tests/QMMM/QS/regtest-3/TEST_FILES
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@ -23,7 +23,7 @@ constr.inp 7 7e-12 -
# different parallel scheme
C4H10-qmmm-gauss-12.inp 1 2E-13 -14.20640099562919
# hbonds selective constraints on QM and MM subsystems
constr_hb_mm.inp 1 9e-14 -30.72831524249530
constr_hb_mm.inp 1 2e-13 -30.72831524249530
constr_hb_qm.inp 1 8e-14 -30.55019251858206
#constraints
water_3_dist.inp 2 1.0E-14 -0.171314409828E+02