QMMM

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Forum >> NWChem's corner >> QMMM

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Sticky: NWChem 6.6 available for download
Started By : Edoapra 		0 1753 Oct 20th 3:12 pm
Edoapra

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How I may vizualize moleclar motion in Pymol after QMMM dynamics
Started By : KAZat 		0 18 Dec 15th 5:30 am
KAZat
QM/MM prepare does not recognize ligand in protein
Started By : Cvaldez812 		0 73 Nov 16th 3:15 pm
Cvaldez812
QMMM without MM - ab initio MD
Started By : Mdsimulation 		0 148 Oct 20th 9:20 am
Mdsimulation
ONE quantum atom moves away during prepare for a qmmm job
Started By : Pedro.deira 		0 75 Oct 20th 3:44 am
Pedro.deira
qmmm xyz files from region directive
Started By : Pd 		1 151 Oct 20th 2:03 am
Pedro.deira
NEB_QM/MM calculation. Topology error
Started By : Kot-addidass 		1 2286 Jun 23rd 12:59 am
Steven yang
Normal mode viewer?
Started By : Mhiranya 		0 533 Jun 11th 1:23 pm
Mhiranya
TiO2 MD simulation
Started By : Edoapra 		5 2096 Mar 16th 7:35 am
Saeed1
QMMM with solvents other than water
Started By : Alchemist 		0 1137 Jan 26th 9:41 pm
Alchemist
Functional group
Started By : Naseem 		0 1051 Dec 24th 4:30 am
Naseem
minor bug in QM/MM NEB code
Started By : Jkarp1 		0 1309 Dec 1st 11:53 am
Jkarp1
Task qmmm dft optimization
Started By : Steven yang 		0 1193 Nov 18th 4:24 am
Steven yang
xyzi files of free energy calculation
Started By : Saturday 		0 1146 Oct 27th 11:58 pm
Saturday
Partial Occupancy NWPW Calculation
Started By : Kperkins 		0 1089 Oct 18th 10:07 am
Kperkins
problems defining QM region
Started By : Pobmugoj 		3 1395 Sep 22nd 11:32 pm
Zll
dft energy gradients error in qm/mm dft dynamics
Started By : Zll 		1 1483 Sep 14th 5:06 pm
Zll
QMMM output without QM part
Started By : Guillaume 		1 1669 Aug 28th 12:26 pm
Guillaume
Restarting an ONIOM optimization and frequency calculation
Started By : Mhiranya 		0 1215 Jul 21st 5:02 am
Mhiranya
Running ONIOM
Started By : Mhiranya 		2 1338 Jul 10th 7:04 pm
Mhiranya
running QM/MM optimization
Started By : Jkarp1 		1 1770 Jul 7th 12:08 pm
Jkarp1
QM region input
Started By : Guillaume 		14 1694 Jun 12th 11:32 pm
Guillaume
onion with DFT and MCSCF failed
Started By : Spataru 		5 1911 May 12th 12:59 pm
Tspataru
free energy topology file error
Started By : Shipenn 		0 1572 Mar 7th 3:03 pm
Shipenn
Input File ONIOM/QMMM
Started By : Norbertokv 		4 2275 Mar 1st 5:34 pm
Spataru
PSPW QM/MM: Different types of MM atoms of the same element
Started By : Sblau 		2 2085 Mar 1st 4:20 am
Saeed1

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