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 1097 Dec 14th 2:51 pm
Edoapra

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QM/MM prepare does not recognize ligand in protein
Started By : Cvaldez812
0 1501 Nov 16th 4:15 pm
Cvaldez812
QMMM without MM - ab initio MD
Started By : Mdsimulation
0 973 Oct 20th 10:20 am
Mdsimulation
ONE quantum atom moves away during prepare for a qmmm job
Started By : Pedro.deira
0 746 Oct 20th 4:44 am
Pedro.deira
qmmm xyz files from region directive
Started By : Pd
1 996 Oct 20th 3:03 am
Pedro.deira
Normal mode viewer?
Started By : Mhiranya
0 1395 Jun 11th 2:23 pm
Mhiranya
NEB_QM/MM calculation. Topology error
Started By : Kot-addidass
1 3518 Feb 19th 5:40 am
Kot-addidass
QMMM with solvents other than water
Started By : Alchemist
0 2120 Jan 26th 10:41 pm
Alchemist
Functional group
Started By : Naseem
0 1948 Dec 24th 5:30 am
Naseem
minor bug in QM/MM NEB code
Started By : Jkarp1
0 2126 Dec 1st 12:53 pm
Jkarp1
Task qmmm dft optimization
Started By : Steven yang
0 2286 Nov 18th 5:24 am
Steven yang
xyzi files of free energy calculation
Started By : Saturday
0 1960 Oct 28th 12:58 am
Saturday
Partial Occupancy NWPW Calculation
Started By : Kperkins
0 1816 Oct 18th 11:07 am
Kperkins
problems defining QM region
Started By : Pobmugoj
3 2003 Sep 23rd 12:32 am
Zll
dft energy gradients error in qm/mm dft dynamics
Started By : Zll
1 2494 Sep 14th 6:06 pm
Zll
QMMM output without QM part
Started By : Guillaume
1 2544 Aug 28th 1:26 pm
Guillaume
Restarting an ONIOM optimization and frequency calculation
Started By : Mhiranya
0 2040 Jul 21st 6:02 am
Mhiranya
Running ONIOM
Started By : Mhiranya
2 2194 Jul 10th 8:04 pm
Mhiranya
running QM/MM optimization
Started By : Jkarp1
1 3553 Jul 7th 1:08 pm
Jkarp1
QM region input
Started By : Guillaume
14 3194 Jun 13th 12:32 am
Guillaume
onion with DFT and MCSCF failed
Started By : Spataru
5 3069 May 12th 1:59 pm
Tspataru
TiO2 MD simulation
Started By : Edoapra
5 3788 Apr 23rd 11:36 am
Edoapra
free energy topology file error
Started By : Shipenn
0 2427 Mar 7th 4:03 pm
Shipenn
Input File ONIOM/QMMM
Started By : Norbertokv
4 3247 Mar 1st 6:34 pm
Spataru
PSPW QM/MM: Different types of MM atoms of the same element
Started By : Sblau
2 3077 Mar 1st 5:20 am
Saeed1
Unresolved atom types in fragment ILE_M
Started By : Philip007
0 2098 Feb 17th 3:20 pm
Philip007
Force fields from .sgm file
Started By : VP
2 2474 Feb 1st 3:33 am
VP

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