QMMM

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
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Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
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Edoapra

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Thread Title Replies Views Last Action
NEB QM/MM calculation
0 2108 Feb 17th 9:30 am
Le jasb
QMMM new ligand
0 1440 Feb 1st 6:57 am
KAZat
Reliable frequency and Raman for some specific states.
6 1847 Jan 21st 7:52 pm
Jiangwr14
How I may vizualize moleclar motion in Pymol after QMMM dynamics
0 1791 Dec 15th 6:30 am
KAZat
QM/MM prepare does not recognize ligand in protein
0 2146 Nov 16th 4:15 pm
Cvaldez812
QMMM without MM - ab initio MD
0 1509 Oct 20th 10:20 am
Mdsimulation
qmmm xyz files from region directive
1 1517 Oct 20th 3:03 am
Pedro.deira
Normal mode viewer?
0 2000 Jun 11th 2:23 pm
Mhiranya
NEB_QM/MM calculation. Topology error
1 4377 Feb 19th 5:40 am
Kot-addidass
QMMM with solvents other than water
0 2617 Jan 26th 10:41 pm
Alchemist
Functional group
0 2536 Dec 24th 5:30 am
Naseem
minor bug in QM/MM NEB code
0 2695 Dec 1st 12:53 pm
Jkarp1
Task qmmm dft optimization
0 3052 Nov 18th 5:24 am
Steven yang
xyzi files of free energy calculation
0 2552 Oct 28th 12:58 am
Saturday
Partial Occupancy NWPW Calculation
0 2360 Oct 18th 11:07 am
Kperkins
problems defining QM region
3 2561 Sep 23rd 12:32 am
Zll
dft energy gradients error in qm/mm dft dynamics
1 3143 Sep 14th 6:06 pm
Zll
QMMM output without QM part
1 3148 Aug 28th 1:26 pm
Guillaume
Restarting an ONIOM optimization and frequency calculation
0 2656 Jul 21st 6:02 am
Mhiranya
Running ONIOM
2 2885 Jul 10th 8:04 pm
Mhiranya
running QM/MM optimization
1 4374 Jul 7th 1:08 pm
Jkarp1
QM region input
14 4626 Jun 13th 12:32 am
Guillaume
onion with DFT and MCSCF failed
5 3925 May 12th 1:59 pm
Tspataru
TiO2 MD simulation
5 4921 Apr 23rd 11:36 am
Edoapra
free energy topology file error
0 3059 Mar 7th 4:03 pm
Shipenn

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