QMMM


Announcement's Replies Views Last Action
bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
0 9996 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 12333 Dec 14th 2:51 pm
Edoapra

Jump to page 1Prev 252345Next 25Last
Thread Title Replies Views Last Action
QM/MM error for protein with more than 2 chains
3 1373 Jan 5th 2:03 am
Cbru94
Disable the generation of side links for the sequence file
0 872 Dec 15th 9:05 am
Cbru94
About bond-length constrained geometry optimization
0 1872 Nov 28th 9:55 pm
Kswkoren
Using OPLSAA FF on NWChem
0 1194 Jul 20th 9:26 am
Martin Floor
Simulated Annealing
0 1300 Mar 1st 7:46 am
Francesco Petrosino
Temperature is not controllable when using Nose-Hoover in CPMD
1 1777 Jan 17th 10:24 pm
Bylaska
QMMM and coordinates
2 1663 Nov 22nd 12:37 am
Zzdbl520
How do I format minimum energy crossing point calculation input file?
0 1764 Oct 22nd 7:42 pm
Xkforce
About the QM/MM in PSPW module
0 1276 Sep 21st 5:49 am
Ningzhi
The "CONSTRAINT FAILURE" error in QM/MM CPMD
0 1242 Sep 21st 5:41 am
Luyc
PSPW QM/MM: Different types of QM atoms of the same element
0 1231 Sep 21st 12:15 am
Lujb15
IR frequency calculations
1 1885 Aug 23rd 3:16 pm
Niri
Point Charges with ONIOM
0 1260 Aug 10th 8:43 am
Rossi
QM/MM TS frequency check
0 1418 Jul 28th 5:55 am
Laura
QM calculation
0 1636 Apr 15th 9:36 pm
Mohammad
task qmmm tddft optimize
0 1730 Apr 2nd 7:18 pm
Polyakoviv
NEB QM/MM calculation
0 2031 Feb 17th 9:30 am
Le jasb
QMMM new ligand
0 1382 Feb 1st 6:57 am
KAZat
Reliable frequency and Raman for some specific states.
6 1794 Jan 21st 7:52 pm
Jiangwr14
How I may vizualize moleclar motion in Pymol after QMMM dynamics
0 1731 Dec 15th 6:30 am
KAZat
QM/MM prepare does not recognize ligand in protein
0 2089 Nov 16th 4:15 pm
Cvaldez812
QMMM without MM - ab initio MD
0 1426 Oct 20th 10:20 am
Mdsimulation
qmmm xyz files from region directive
1 1448 Oct 20th 3:03 am
Pedro.deira
Normal mode viewer?
0 1915 Jun 11th 2:23 pm
Mhiranya
NEB_QM/MM calculation. Topology error
1 4290 Feb 19th 5:40 am
Kot-addidass
QMMM with solvents other than water
0 2559 Jan 26th 10:41 pm
Alchemist

Forum >> NWChem's corner >> QMMM
Jump to page 1Prev 252345Next 25Last