QMMM

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Questions related to QM/MM calculations
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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 163 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
QM/MM error for protein with more than 2 chains
Started By : Cbru94
3 107 Jan 5th 1:03 am
Cbru94
Disable the generation of side links for the sequence file
Started By : Cbru94
0 45 Dec 15th 8:05 am
Cbru94
About bond-length constrained geometry optimization
Started By : Kswkoren
0 81 Nov 28th 8:55 pm
Kswkoren
Using OPLSAA FF on NWChem
Started By : Martin Floor
0 216 Jul 20th 8:26 am
Martin Floor
Simulated Annealing
Started By : Francesco Petrosino
0 355 Mar 1st 6:46 am
Francesco Petrosino
Temperature is not controllable when using Nose-Hoover in CPMD
Started By : Luyc
1 596 Jan 17th 9:24 pm
Bylaska
QMMM and coordinates
Started By : Zzdbl520
2 609 Nov 21st 11:37 pm
Zzdbl520
How do I format minimum energy crossing point calculation input file?
Started By : Xkforce
0 572 Oct 22nd 6:42 pm
Xkforce
About the QM/MM in PSPW module
Started By : Ningzhi
0 429 Sep 21st 4:49 am
Ningzhi
The "CONSTRAINT FAILURE" error in QM/MM CPMD
Started By : Luyc
0 383 Sep 21st 4:41 am
Luyc
PSPW QM/MM: Different types of QM atoms of the same element
Started By : Lujb15
0 397 Sep 20th 11:15 pm
Lujb15
IR frequency calculations
Started By : Aniruddha
1 578 Aug 23rd 2:16 pm
Niri
Point Charges with ONIOM
Started By : Rossi
0 441 Aug 10th 7:43 am
Rossi
QM/MM TS frequency check
Started By : Laura
0 522 Jul 28th 4:55 am
Laura
QM calculation
Started By : Mohammad
0 693 Apr 15th 8:36 pm
Mohammad
task qmmm tddft optimize
Started By : Polyakoviv
0 765 Apr 2nd 6:18 pm
Polyakoviv
NEB QM/MM calculation
Started By : Le jasb
0 1021 Feb 17th 8:30 am
Le jasb
QMMM new ligand
Started By : KAZat
0 656 Feb 1st 5:57 am
KAZat
Reliable frequency and Raman for some specific states.
Started By : Jiangwr14
6 1088 Jan 21st 6:52 pm
Jiangwr14
How I may vizualize moleclar motion in Pymol after QMMM dynamics
Started By : KAZat
0 949 Dec 15th 5:30 am
KAZat
QM/MM prepare does not recognize ligand in protein
Started By : Cvaldez812
0 1079 Nov 16th 3:15 pm
Cvaldez812
QMMM without MM - ab initio MD
Started By : Mdsimulation
0 808 Oct 20th 9:20 am
Mdsimulation
ONE quantum atom moves away during prepare for a qmmm job
Started By : Pedro.deira
0 606 Oct 20th 3:44 am
Pedro.deira
qmmm xyz files from region directive
Started By : Pd
1 859 Oct 20th 2:03 am
Pedro.deira
Normal mode viewer?
Started By : Mhiranya
0 1239 Jun 11th 1:23 pm
Mhiranya

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