QMMM

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Questions related to QM/MM calculations
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Bug in Raman code
Started By : Sean
0 1844 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1912 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5378 Oct 20th 4:12 pm
Edoapra

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Thread Title Replies Views Last Action
Using OPLSAA FF on NWChem
Started By : Martin Floor
0 79 Jul 20th 9:26 am
Martin Floor
Simulated Annealing
Started By : Francesco Petrosino
0 244 Mar 1st 7:46 am
Francesco Petrosino
Temperature is not controllable when using Nose-Hoover in CPMD
Started By : Luyc
1 428 Jan 17th 10:24 pm
Bylaska
QMMM and coordinates
Started By : Zzdbl520
2 391 Nov 22nd 12:37 am
Zzdbl520
How do I format minimum energy crossing point calculation input file?
Started By : Xkforce
0 375 Oct 22nd 7:42 pm
Xkforce
About the QM/MM in PSPW module
Started By : Ningzhi
0 317 Sep 21st 5:49 am
Ningzhi
The "CONSTRAINT FAILURE" error in QM/MM CPMD
Started By : Luyc
0 291 Sep 21st 5:41 am
Luyc
PSPW QM/MM: Different types of QM atoms of the same element
Started By : Lujb15
0 254 Sep 21st 12:15 am
Lujb15
IR frequency calculations
Started By : Aniruddha
1 408 Aug 23rd 3:16 pm
Niri
Point Charges with ONIOM
Started By : Rossi
0 302 Aug 10th 8:43 am
Rossi
QM/MM TS frequency check
Started By : Laura
0 398 Jul 28th 5:55 am
Laura
QM calculation
Started By : Mohammad
0 550 Apr 15th 9:36 pm
Mohammad
task qmmm tddft optimize
Started By : Polyakoviv
0 567 Apr 2nd 7:18 pm
Polyakoviv
NEB QM/MM calculation
Started By : Le jasb
0 870 Feb 17th 9:30 am
Le jasb
QMMM new ligand
Started By : KAZat
0 562 Feb 1st 6:57 am
KAZat
Reliable frequency and Raman for some specific states.
Started By : Jiangwr14
6 958 Jan 21st 7:52 pm
Jiangwr14
How I may vizualize moleclar motion in Pymol after QMMM dynamics
Started By : KAZat
0 793 Dec 15th 6:30 am
KAZat
QM/MM prepare does not recognize ligand in protein
Started By : Cvaldez812
0 898 Nov 16th 4:15 pm
Cvaldez812
QMMM without MM - ab initio MD
Started By : Mdsimulation
0 670 Oct 20th 10:20 am
Mdsimulation
ONE quantum atom moves away during prepare for a qmmm job
Started By : Pedro.deira
0 516 Oct 20th 4:44 am
Pedro.deira
qmmm xyz files from region directive
Started By : Pd
1 759 Oct 20th 3:03 am
Pedro.deira
Normal mode viewer?
Started By : Mhiranya
0 1101 Jun 11th 2:23 pm
Mhiranya
NEB_QM/MM calculation. Topology error
Started By : Kot-addidass
1 3213 Feb 19th 5:40 am
Kot-addidass
QMMM with solvents other than water
Started By : Alchemist
0 1719 Jan 26th 10:41 pm
Alchemist
Functional group
Started By : Naseem
0 1653 Dec 24th 5:30 am
Naseem

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