QMMM
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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
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9997
Jun 7th 4:53 pm
Edoapra
Locked Sticky:
NWChem 7.0.0 available for dowload
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Dec 14th 2:51 pm
Edoapra
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QM/MM error for protein with more than 2 chains
3
1375
Jan 5th 2:03 am
Cbru94
Disable the generation of side links for the sequence file
0
873
Dec 15th 9:05 am
Cbru94
About bond-length constrained geometry optimization
0
1873
Nov 28th 9:55 pm
Kswkoren
Using OPLSAA FF on NWChem
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1195
Jul 20th 9:26 am
Martin Floor
Simulated Annealing
0
1301
Mar 1st 7:46 am
Francesco Petrosino
Temperature is not controllable when using Nose-Hoover in CPMD
1
1779
Jan 17th 10:24 pm
Bylaska
QMMM and coordinates
2
1665
Nov 22nd 12:37 am
Zzdbl520
How do I format minimum energy crossing point calculation input file?
0
1765
Oct 22nd 7:42 pm
Xkforce
About the QM/MM in PSPW module
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1278
Sep 21st 5:49 am
Ningzhi
The "CONSTRAINT FAILURE" error in QM/MM CPMD
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1244
Sep 21st 5:41 am
Luyc
PSPW QM/MM: Different types of QM atoms of the same element
0
1233
Sep 21st 12:15 am
Lujb15
IR frequency calculations
1
1887
Aug 23rd 3:16 pm
Niri
Point Charges with ONIOM
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1262
Aug 10th 8:43 am
Rossi
QM/MM TS frequency check
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1420
Jul 28th 5:55 am
Laura
QM calculation
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1638
Apr 15th 9:36 pm
Mohammad
task qmmm tddft optimize
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1732
Apr 2nd 7:18 pm
Polyakoviv
NEB QM/MM calculation
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2033
Feb 17th 9:30 am
Le jasb
QMMM new ligand
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1384
Feb 1st 6:57 am
KAZat
Reliable frequency and Raman for some specific states.
6
1795
Jan 21st 7:52 pm
Jiangwr14
How I may vizualize moleclar motion in Pymol after QMMM dynamics
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1733
Dec 15th 6:30 am
KAZat
QM/MM prepare does not recognize ligand in protein
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2090
Nov 16th 4:15 pm
Cvaldez812
QMMM without MM - ab initio MD
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1428
Oct 20th 10:20 am
Mdsimulation
qmmm xyz files from region directive
1
1450
Oct 20th 3:03 am
Pedro.deira
Normal mode viewer?
0
1917
Jun 11th 2:23 pm
Mhiranya
NEB_QM/MM calculation. Topology error
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4291
Feb 19th 5:40 am
Kot-addidass
QMMM with solvents other than water
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2561
Jan 26th 10:41 pm
Alchemist
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