QMMM

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Questions related to QM/MM calculations
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Announcement's Replies Views Last Action
Second release candidate for NWChem 6.8 available
Started By : Edoapra
2 155 Nov 17th 3:57 am
Vladimir
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
5 2104 Oct 31st 1:04 pm
Edoapra
Bug in Raman code
Started By : Sean
0 1965 Feb 2nd 5:45 pm
Sean
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5578 Oct 20th 3:12 pm
Edoapra

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Thread Title Replies Views Last Action
Using OPLSAA FF on NWChem
Started By : Martin Floor
0 149 Jul 20th 8:26 am
Martin Floor
Simulated Annealing
Started By : Francesco Petrosino
0 292 Mar 1st 6:46 am
Francesco Petrosino
Temperature is not controllable when using Nose-Hoover in CPMD
Started By : Luyc
1 496 Jan 17th 9:24 pm
Bylaska
QMMM and coordinates
Started By : Zzdbl520
2 463 Nov 21st 11:37 pm
Zzdbl520
How do I format minimum energy crossing point calculation input file?
Started By : Xkforce
0 445 Oct 22nd 6:42 pm
Xkforce
About the QM/MM in PSPW module
Started By : Ningzhi
0 362 Sep 21st 4:49 am
Ningzhi
The "CONSTRAINT FAILURE" error in QM/MM CPMD
Started By : Luyc
0 331 Sep 21st 4:41 am
Luyc
PSPW QM/MM: Different types of QM atoms of the same element
Started By : Lujb15
0 311 Sep 20th 11:15 pm
Lujb15
IR frequency calculations
Started By : Aniruddha
1 464 Aug 23rd 2:16 pm
Niri
Point Charges with ONIOM
Started By : Rossi
0 353 Aug 10th 7:43 am
Rossi
QM/MM TS frequency check
Started By : Laura
0 451 Jul 28th 4:55 am
Laura
QM calculation
Started By : Mohammad
0 609 Apr 15th 8:36 pm
Mohammad
task qmmm tddft optimize
Started By : Polyakoviv
0 631 Apr 2nd 6:18 pm
Polyakoviv
NEB QM/MM calculation
Started By : Le jasb
0 933 Feb 17th 8:30 am
Le jasb
QMMM new ligand
Started By : KAZat
0 602 Feb 1st 5:57 am
KAZat
Reliable frequency and Raman for some specific states.
Started By : Jiangwr14
6 1010 Jan 21st 6:52 pm
Jiangwr14
How I may vizualize moleclar motion in Pymol after QMMM dynamics
Started By : KAZat
0 855 Dec 15th 5:30 am
KAZat
QM/MM prepare does not recognize ligand in protein
Started By : Cvaldez812
0 957 Nov 16th 3:15 pm
Cvaldez812
QMMM without MM - ab initio MD
Started By : Mdsimulation
0 716 Oct 20th 9:20 am
Mdsimulation
ONE quantum atom moves away during prepare for a qmmm job
Started By : Pedro.deira
0 555 Oct 20th 3:44 am
Pedro.deira
qmmm xyz files from region directive
Started By : Pd
1 799 Oct 20th 2:03 am
Pedro.deira
Normal mode viewer?
Started By : Mhiranya
0 1166 Jun 11th 1:23 pm
Mhiranya
NEB_QM/MM calculation. Topology error
Started By : Kot-addidass
1 3271 Feb 19th 4:40 am
Kot-addidass
QMMM with solvents other than water
Started By : Alchemist
0 1772 Jan 26th 9:41 pm
Alchemist
Functional group
Started By : Naseem
0 1705 Dec 24th 4:30 am
Naseem

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