QMMM

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Questions related to QM/MM calculations
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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1902 Dec 14th 1:51 pm
Edoapra

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task qmmm tddft optimize
Started By : Polyakoviv
0 1264 Apr 2nd 6:18 pm
Polyakoviv
NEB QM/MM calculation
Started By : Le jasb
0 1576 Feb 17th 8:30 am
Le jasb
QMMM new ligand
Started By : KAZat
0 1017 Feb 1st 5:57 am
KAZat
Reliable frequency and Raman for some specific states.
Started By : Jiangwr14
6 1432 Jan 21st 6:52 pm
Jiangwr14
How I may vizualize moleclar motion in Pymol after QMMM dynamics
Started By : KAZat
0 1375 Dec 15th 5:30 am
KAZat
QM/MM prepare does not recognize ligand in protein
Started By : Cvaldez812
0 1685 Nov 16th 3:15 pm
Cvaldez812
QMMM without MM - ab initio MD
Started By : Mdsimulation
0 1079 Oct 20th 9:20 am
Mdsimulation
qmmm xyz files from region directive
Started By : Pd
1 1123 Oct 20th 2:03 am
Pedro.deira
Normal mode viewer?
Started By : Mhiranya
0 1538 Jun 11th 1:23 pm
Mhiranya
NEB_QM/MM calculation. Topology error
Started By : Kot-addidass
1 3705 Feb 19th 4:40 am
Kot-addidass
QMMM with solvents other than water
Started By : Alchemist
0 2245 Jan 26th 9:41 pm
Alchemist
Functional group
Started By : Naseem
0 2098 Dec 24th 4:30 am
Naseem
minor bug in QM/MM NEB code
Started By : Jkarp1
0 2267 Dec 1st 11:53 am
Jkarp1
Task qmmm dft optimization
Started By : Steven yang
0 2454 Nov 18th 4:24 am
Steven yang
xyzi files of free energy calculation
Started By : Saturday
0 2092 Oct 27th 11:58 pm
Saturday
Partial Occupancy NWPW Calculation
Started By : Kperkins
0 1939 Oct 18th 10:07 am
Kperkins
problems defining QM region
Started By : Pobmugoj
3 2099 Sep 22nd 11:32 pm
Zll
dft energy gradients error in qm/mm dft dynamics
Started By : Zll
1 2642 Sep 14th 5:06 pm
Zll
QMMM output without QM part
Started By : Guillaume
1 2669 Aug 28th 12:26 pm
Guillaume
Restarting an ONIOM optimization and frequency calculation
Started By : Mhiranya
0 2182 Jul 21st 5:02 am
Mhiranya
Running ONIOM
Started By : Mhiranya
2 2331 Jul 10th 7:04 pm
Mhiranya
running QM/MM optimization
Started By : Jkarp1
1 3738 Jul 7th 12:08 pm
Jkarp1
QM region input
Started By : Guillaume
14 3425 Jun 12th 11:32 pm
Guillaume
onion with DFT and MCSCF failed
Started By : Spataru
5 3286 May 12th 12:59 pm
Tspataru
TiO2 MD simulation
Started By : Edoapra
5 4040 Apr 23rd 10:36 am
Edoapra

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