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
0 173 Dec 14th 1:51 pm
Edoapra

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Normal mode viewer?
Started By : Mhiranya
0 1240 Jun 11th 1:23 pm
Mhiranya
NEB_QM/MM calculation. Topology error
Started By : Kot-addidass
1 3351 Feb 19th 4:40 am
Kot-addidass
QMMM with solvents other than water
Started By : Alchemist
0 1856 Jan 26th 9:41 pm
Alchemist
Functional group
Started By : Naseem
0 1777 Dec 24th 4:30 am
Naseem
minor bug in QM/MM NEB code
Started By : Jkarp1
0 1988 Dec 1st 11:53 am
Jkarp1
Task qmmm dft optimization
Started By : Steven yang
0 1977 Nov 18th 4:24 am
Steven yang
xyzi files of free energy calculation
Started By : Saturday
0 1802 Oct 27th 11:58 pm
Saturday
Partial Occupancy NWPW Calculation
Started By : Kperkins
0 1659 Oct 18th 10:07 am
Kperkins
problems defining QM region
Started By : Pobmugoj
3 1913 Sep 22nd 11:32 pm
Zll
dft energy gradients error in qm/mm dft dynamics
Started By : Zll
1 2368 Sep 14th 5:06 pm
Zll
QMMM output without QM part
Started By : Guillaume
1 2378 Aug 28th 12:26 pm
Guillaume
Restarting an ONIOM optimization and frequency calculation
Started By : Mhiranya
0 1915 Jul 21st 5:02 am
Mhiranya
Running ONIOM
Started By : Mhiranya
2 2031 Jul 10th 7:04 pm
Mhiranya
running QM/MM optimization
Started By : Jkarp1
1 3101 Jul 7th 12:08 pm
Jkarp1
QM region input
Started By : Guillaume
14 2838 Jun 12th 11:32 pm
Guillaume
onion with DFT and MCSCF failed
Started By : Spataru
5 2821 May 12th 12:59 pm
Tspataru
TiO2 MD simulation
Started By : Edoapra
5 3409 Apr 23rd 10:36 am
Edoapra
free energy topology file error
Started By : Shipenn
0 2237 Mar 7th 3:03 pm
Shipenn
Input File ONIOM/QMMM
Started By : Norbertokv
4 3032 Mar 1st 5:34 pm
Spataru
PSPW QM/MM: Different types of MM atoms of the same element
Started By : Sblau
2 2897 Mar 1st 4:20 am
Saeed1
Unresolved atom types in fragment ILE_M
Started By : Philip007
0 1997 Feb 17th 2:20 pm
Philip007
Force fields from .sgm file
Started By : VP
2 2322 Feb 1st 2:33 am
VP
enjoyable simulation and time analysis
Started By : Wjb0920
2 2184 Dec 27th 1:37 pm
PhilipaNjau
QMMM input file
Started By : PhilipaNjau
0 2115 Dec 27th 11:45 am
PhilipaNjau
Double wide sampling in free energy calculation
Started By : Wjb0920
2 2266 Dec 18th 10:37 pm
Wjb0920

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