QMMM

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Questions related to QM/MM calculations
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Announcement's Replies Views Last Action
Third release candidate for NWChem 6.8 available
Started By : Edoapra
7 346 Dec 3rd 3:06 pm
Edoapra
Bug in Raman code
Started By : Sean
0 2045 Feb 2nd 5:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
5 2176 Jan 28th 1:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5663 Oct 20th 3:12 pm
Edoapra

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Thread Title Replies Views Last Action
About bond-length constrained geometry optimization
Started By : Kswkoren
0 43 Nov 28th 8:55 pm
Kswkoren
Using OPLSAA FF on NWChem
Started By : Martin Floor
0 173 Jul 20th 8:26 am
Martin Floor
Simulated Annealing
Started By : Francesco Petrosino
0 306 Mar 1st 6:46 am
Francesco Petrosino
Temperature is not controllable when using Nose-Hoover in CPMD
Started By : Luyc
1 524 Jan 17th 9:24 pm
Bylaska
QMMM and coordinates
Started By : Zzdbl520
2 502 Nov 21st 11:37 pm
Zzdbl520
How do I format minimum energy crossing point calculation input file?
Started By : Xkforce
0 485 Oct 22nd 6:42 pm
Xkforce
About the QM/MM in PSPW module
Started By : Ningzhi
0 384 Sep 21st 4:49 am
Ningzhi
The "CONSTRAINT FAILURE" error in QM/MM CPMD
Started By : Luyc
0 347 Sep 21st 4:41 am
Luyc
PSPW QM/MM: Different types of QM atoms of the same element
Started By : Lujb15
0 338 Sep 20th 11:15 pm
Lujb15
IR frequency calculations
Started By : Aniruddha
1 505 Aug 23rd 2:16 pm
Niri
Point Charges with ONIOM
Started By : Rossi
0 375 Aug 10th 7:43 am
Rossi
QM/MM TS frequency check
Started By : Laura
0 476 Jul 28th 4:55 am
Laura
QM calculation
Started By : Mohammad
0 640 Apr 15th 8:36 pm
Mohammad
task qmmm tddft optimize
Started By : Polyakoviv
0 692 Apr 2nd 6:18 pm
Polyakoviv
NEB QM/MM calculation
Started By : Le jasb
0 957 Feb 17th 8:30 am
Le jasb
QMMM new ligand
Started By : KAZat
0 620 Feb 1st 5:57 am
KAZat
Reliable frequency and Raman for some specific states.
Started By : Jiangwr14
6 1042 Jan 21st 6:52 pm
Jiangwr14
How I may vizualize moleclar motion in Pymol after QMMM dynamics
Started By : KAZat
0 889 Dec 15th 5:30 am
KAZat
QM/MM prepare does not recognize ligand in protein
Started By : Cvaldez812
0 992 Nov 16th 3:15 pm
Cvaldez812
QMMM without MM - ab initio MD
Started By : Mdsimulation
0 741 Oct 20th 9:20 am
Mdsimulation
ONE quantum atom moves away during prepare for a qmmm job
Started By : Pedro.deira
0 567 Oct 20th 3:44 am
Pedro.deira
qmmm xyz files from region directive
Started By : Pd
1 820 Oct 20th 2:03 am
Pedro.deira
Normal mode viewer?
Started By : Mhiranya
0 1186 Jun 11th 1:23 pm
Mhiranya
NEB_QM/MM calculation. Topology error
Started By : Kot-addidass
1 3297 Feb 19th 4:40 am
Kot-addidass
QMMM with solvents other than water
Started By : Alchemist
0 1804 Jan 26th 9:41 pm
Alchemist

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