QMMM

From NWChem

Questions related to QM/MM calculations
Jump to: navigation, search

Announcement's Replies Views Last Action
bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 3198 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 5290 Dec 14th 2:51 pm
Edoapra

Jump to page 1Prev 252345Next 25Last
Thread Title Replies Views Last Action
QMMM and coordinates
Started By : Zzdbl520
2 1458 Nov 22nd 12:37 am
Zzdbl520
How do I format minimum energy crossing point calculation input file?
Started By : Xkforce
0 1548 Oct 22nd 7:42 pm
Xkforce
About the QM/MM in PSPW module
Started By : Ningzhi
0 1068 Sep 21st 5:49 am
Ningzhi
The "CONSTRAINT FAILURE" error in QM/MM CPMD
Started By : Luyc
0 1041 Sep 21st 5:41 am
Luyc
PSPW QM/MM: Different types of QM atoms of the same element
Started By : Lujb15
0 1033 Sep 21st 12:15 am
Lujb15
IR frequency calculations
Started By : Aniruddha
1 1511 Aug 23rd 3:16 pm
Niri
Point Charges with ONIOM
Started By : Rossi
0 1067 Aug 10th 8:43 am
Rossi
QM/MM TS frequency check
Started By : Laura
0 1157 Jul 28th 5:55 am
Laura
QM calculation
Started By : Mohammad
0 1433 Apr 15th 9:36 pm
Mohammad
task qmmm tddft optimize
Started By : Polyakoviv
0 1521 Apr 2nd 7:18 pm
Polyakoviv
NEB QM/MM calculation
Started By : Le jasb
0 1803 Feb 17th 9:30 am
Le jasb
QMMM new ligand
Started By : KAZat
0 1202 Feb 1st 6:57 am
KAZat
Reliable frequency and Raman for some specific states.
Started By : Jiangwr14
6 1625 Jan 21st 7:52 pm
Jiangwr14
How I may vizualize moleclar motion in Pymol after QMMM dynamics
Started By : KAZat
0 1540 Dec 15th 6:30 am
KAZat
QM/MM prepare does not recognize ligand in protein
Started By : Cvaldez812
0 1894 Nov 16th 4:15 pm
Cvaldez812
QMMM without MM - ab initio MD
Started By : Mdsimulation
0 1245 Oct 20th 10:20 am
Mdsimulation
qmmm xyz files from region directive
Started By : Pd
1 1275 Oct 20th 3:03 am
Pedro.deira
Normal mode viewer?
Started By : Mhiranya
0 1732 Jun 11th 2:23 pm
Mhiranya
NEB_QM/MM calculation. Topology error
Started By : Kot-addidass
1 4016 Feb 19th 5:40 am
Kot-addidass
QMMM with solvents other than water
Started By : Alchemist
0 2400 Jan 26th 10:41 pm
Alchemist
Functional group
Started By : Naseem
0 2276 Dec 24th 5:30 am
Naseem
minor bug in QM/MM NEB code
Started By : Jkarp1
0 2450 Dec 1st 12:53 pm
Jkarp1
Task qmmm dft optimization
Started By : Steven yang
0 2664 Nov 18th 5:24 am
Steven yang
xyzi files of free energy calculation
Started By : Saturday
0 2290 Oct 28th 12:58 am
Saturday
Partial Occupancy NWPW Calculation
Started By : Kperkins
0 2103 Oct 18th 11:07 am
Kperkins

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



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC