QMMM

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Locked Sticky: NWChem 7.0.0 available for dowload
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Simulated Annealing
0 1364 Mar 1st 7:46 am
Francesco Petrosino
Temperature is not controllable when using Nose-Hoover in CPMD
1 1845 Jan 17th 10:24 pm
Bylaska
QMMM and coordinates
2 1747 Nov 22nd 12:37 am
Zzdbl520
How do I format minimum energy crossing point calculation input file?
0 1841 Oct 22nd 7:42 pm
Xkforce
About the QM/MM in PSPW module
0 1364 Sep 21st 5:49 am
Ningzhi
The "CONSTRAINT FAILURE" error in QM/MM CPMD
0 1313 Sep 21st 5:41 am
Luyc
PSPW QM/MM: Different types of QM atoms of the same element
0 1287 Sep 21st 12:15 am
Lujb15
IR frequency calculations
1 2045 Aug 23rd 3:16 pm
Niri
Point Charges with ONIOM
0 1353 Aug 10th 8:43 am
Rossi
QM/MM TS frequency check
0 1525 Jul 28th 5:55 am
Laura
QM calculation
0 1705 Apr 15th 9:36 pm
Mohammad
task qmmm tddft optimize
0 1816 Apr 2nd 7:18 pm
Polyakoviv
NEB QM/MM calculation
0 2108 Feb 17th 9:30 am
Le jasb
QMMM new ligand
0 1440 Feb 1st 6:57 am
KAZat
Reliable frequency and Raman for some specific states.
6 1847 Jan 21st 7:52 pm
Jiangwr14
How I may vizualize moleclar motion in Pymol after QMMM dynamics
0 1791 Dec 15th 6:30 am
KAZat
QM/MM prepare does not recognize ligand in protein
0 2146 Nov 16th 4:15 pm
Cvaldez812
QMMM without MM - ab initio MD
0 1509 Oct 20th 10:20 am
Mdsimulation
qmmm xyz files from region directive
1 1517 Oct 20th 3:03 am
Pedro.deira
Normal mode viewer?
0 2000 Jun 11th 2:23 pm
Mhiranya
NEB_QM/MM calculation. Topology error
1 4377 Feb 19th 5:40 am
Kot-addidass
QMMM with solvents other than water
0 2617 Jan 26th 10:41 pm
Alchemist
Functional group
0 2536 Dec 24th 5:30 am
Naseem
minor bug in QM/MM NEB code
0 2695 Dec 1st 12:53 pm
Jkarp1
Task qmmm dft optimization
0 3052 Nov 18th 5:24 am
Steven yang
xyzi files of free energy calculation
0 2552 Oct 28th 12:58 am
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