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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2021-12-03 04:52:21
- Liuxy1840160
- Member
- Registered: 2021-12-03
- Posts: 1
The Tinker+Mulliken Option in OpenMolcas seems Problematic
Hello Everyone,
I have recently tried to use the QM/MM method in OpenMolcas with Tinker. However, I have met a same problem to the following Forum, i.e. The HW atom in TIP3P water collapsing into a QM atom due to a very large ESPF charge, larger than -5. https://molcasforum.univie.ac.at/viewtopic.php?id=319
I have noticed that the use of Mulliken charge with the Espf = Tinker Mulliken might avoid such problems. However, when I use this option, the charges of the QM part passed to the Tinker are zero, as printed in the corresponding Tinker.log file. Using the debug output, the charge interactions between MM and QM are indeed zero, which is unreasonable.
I wonder whether this is a bug in Openmolas or I have made some mistakes in this process.
I have put parts of the $Project.Tinker.log file obtained using different ESPF options in the test file 072.input of the Openmolcas.
The one using ESPF = Tinker Mulliken
Coordinates/multipoles updated from MOLCAS
Atom 8 (x,y,z) = -2.31929 -0.95373 1.28275
q = 0.000
Atom 9 (x,y,z) = -2.42129 -0.78650 0.00339
q = 0.000
Atom 10 (x,y,z) = -3.25481 -1.91362 1.88923
q = 0.000
Atom 7 (x,y,z) = -0.88470 -1.20947 1.92624
q = 0.000
Atom 12 (x,y,z) = -0.40044 -2.12634 1.57165
q = 0.000
Atom 13 (x,y,z) = -0.96918 -1.30592 3.01175
q = 0.000
Atom 2 (x,y,z) = 0.03315 -0.03873 1.63491
Atom 16 (x,y,z) = -0.21117 -0.35036 1.71245
q = 0.000
Individual Charge-Charge Interactions :
Type Atom Names Charges Distance Energy
Charge 1-N3 4-O 0.08 -0.59 2.8849 -4.4171
Charge 1-N3 5-O 0.08 -0.59 2.7567 -4.6226
Charge 1-N3 7-CT 0.08 0.00 2.4663 0.0000
Charge 1-N3 8-C 0.08 0.00 3.0956 0.0000
Charge 1-N3 9-O2 0.08 0.00 2.9662 0.0000
Charge 1-N3 10-O2 0.08 0.00 4.4729 0.0000
Charge 1-N3 12-HC 0.08 0.00 2.6515 0.0000
Charge 1-N3 13-HC 0.08 0.00 3.3796 0.0000
Charge 3-C 6-H 0.56 0.22 2.4967 13.7057
Charge 3-C 7-CT 0.56 0.00 2.5155 0.0000
Charge 3-C 8-C 0.56 0.00 3.9031 0.0000
Charge 3-C 9-O2 0.56 0.00 4.5012 0.0000
Charge 3-C 10-O2 0.56 0.00 4.9477 0.0000
Charge 3-C 12-HC 0.56 0.00 2.7922 0.0000
Charge 3-C 13-HC 0.56 0.00 2.6548 0.0000
Charge 3-C 14-H 0.56 0.22 3.2683 10.4697
Charge 3-C 15-H 0.56 0.22 2.4914 13.7347
Charge 4-O 6-H -0.59 0.22 3.1954 -13.4632The one using ESPF = Tinker
Coordinates/multipoles updated from MOLCAS
Atom 8 (x,y,z) = -2.35576 -1.01748 1.42942
q = -0.147
Atom 9 (x,y,z) = -2.61427 -0.97574 0.16133
q = -0.572
Atom 10 (x,y,z) = -3.27874 -1.80770 2.25190
q = -0.175
Atom 7 (x,y,z) = -0.86422 -1.26490 1.95493
q = -0.051
Atom 12 (x,y,z) = -0.39298 -2.14692 1.51522
q = 0.029
Atom 13 (x,y,z) = -0.85132 -1.40724 3.03321
q = 0.018
Atom 2 (x,y,z) = -0.00404 -0.06636 1.63347
Atom 16 (x,y,z) = -0.23285 -0.38517 1.71898
q = -0.100
Individual Charge-Charge Interactions :
Type Atom Names Charges Distance Energy
Charge 1-N3 4-O 0.08 -0.59 3.2546 -3.9154
Charge 1-N3 5-O 0.08 -0.59 2.6908 -4.7357
Charge 1-N3 7-CT 0.08 -0.05 2.3948 -0.5543
Charge 1-N3 8-C 0.08 -0.15 2.8055 -1.3601
Charge 1-N3 9-O2 0.08 -0.57 2.7387 -5.4193
Charge 1-N3 10-O2 0.08 -0.18 4.2482 -1.0719
Charge 1-N3 12-HC 0.08 0.03 2.7073 0.2785
Charge 1-N3 13-HC 0.08 0.02 3.3283 0.1418
Charge 3-C 6-H 0.56 0.22 2.4677 13.8668
Charge 3-C 7-CT 0.56 -0.05 2.5405 -3.7556
Charge 3-C 8-C 0.56 -0.15 3.9344 -6.9715
Charge 3-C 9-O2 0.56 -0.57 4.5123 -23.6426
Charge 3-C 10-O2 0.56 -0.18 5.0046 -6.5403
Charge 3-C 12-HC 0.56 0.03 2.6800 2.0221
Charge 3-C 13-HC 0.56 0.02 2.8104 1.2070
Charge 3-C 14-H 0.56 0.22 3.2683 10.4700
Charge 3-C 15-H 0.56 0.22 2.7172 12.5935
Charge 4-O 6-H -0.59 0.22 3.4794 -12.3641Last edited by Liuxy1840160 (2021-12-03 09:40:20)
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