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 1480 Dec 14th 2:51 pm
Edoapra

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Reliable frequency and Raman for some specific states.
Started By : Jiangwr14
6 1379 Jan 21st 7:52 pm
Jiangwr14
How I may vizualize moleclar motion in Pymol after QMMM dynamics
Started By : KAZat
0 1313 Dec 15th 6:30 am
KAZat
QM/MM prepare does not recognize ligand in protein
Started By : Cvaldez812
0 1603 Nov 16th 4:15 pm
Cvaldez812
QMMM without MM - ab initio MD
Started By : Mdsimulation
0 1026 Oct 20th 10:20 am
Mdsimulation
ONE quantum atom moves away during prepare for a qmmm job
Started By : Pedro.deira
0 807 Oct 20th 4:44 am
Pedro.deira
qmmm xyz files from region directive
Started By : Pd
1 1065 Oct 20th 3:03 am
Pedro.deira
Normal mode viewer?
Started By : Mhiranya
0 1466 Jun 11th 2:23 pm
Mhiranya
NEB_QM/MM calculation. Topology error
Started By : Kot-addidass
1 3609 Feb 19th 5:40 am
Kot-addidass
QMMM with solvents other than water
Started By : Alchemist
0 2182 Jan 26th 10:41 pm
Alchemist
Functional group
Started By : Naseem
0 2027 Dec 24th 5:30 am
Naseem
minor bug in QM/MM NEB code
Started By : Jkarp1
0 2203 Dec 1st 12:53 pm
Jkarp1
Task qmmm dft optimization
Started By : Steven yang
0 2371 Nov 18th 5:24 am
Steven yang
xyzi files of free energy calculation
Started By : Saturday
0 2026 Oct 28th 12:58 am
Saturday
Partial Occupancy NWPW Calculation
Started By : Kperkins
0 1876 Oct 18th 11:07 am
Kperkins
problems defining QM region
Started By : Pobmugoj
3 2052 Sep 23rd 12:32 am
Zll
dft energy gradients error in qm/mm dft dynamics
Started By : Zll
1 2583 Sep 14th 6:06 pm
Zll
QMMM output without QM part
Started By : Guillaume
1 2611 Aug 28th 1:26 pm
Guillaume
Restarting an ONIOM optimization and frequency calculation
Started By : Mhiranya
0 2112 Jul 21st 6:02 am
Mhiranya
Running ONIOM
Started By : Mhiranya
2 2261 Jul 10th 8:04 pm
Mhiranya
running QM/MM optimization
Started By : Jkarp1
1 3640 Jul 7th 1:08 pm
Jkarp1
QM region input
Started By : Guillaume
14 3289 Jun 13th 12:32 am
Guillaume
onion with DFT and MCSCF failed
Started By : Spataru
5 3165 May 12th 1:59 pm
Tspataru
TiO2 MD simulation
Started By : Edoapra
5 3912 Apr 23rd 11:36 am
Edoapra
free energy topology file error
Started By : Shipenn
0 2494 Mar 7th 4:03 pm
Shipenn
Input File ONIOM/QMMM
Started By : Norbertokv
4 3316 Mar 1st 6:34 pm
Spataru

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