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 29 Dec 14th 1:51 pm
Edoapra
Bug in Raman code
Started By : Sean
0 2062 Feb 2nd 5:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
5 2187 Jan 28th 1:50 pm
Edoapra

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Thread Title Replies Views Last Action
NEB_QM/MM calculation. Topology error
Started By : Kot-addidass
1 3300 Feb 19th 4:40 am
Kot-addidass
QMMM with solvents other than water
Started By : Alchemist
0 1808 Jan 26th 9:41 pm
Alchemist
Functional group
Started By : Naseem
0 1730 Dec 24th 4:30 am
Naseem
minor bug in QM/MM NEB code
Started By : Jkarp1
0 1946 Dec 1st 11:53 am
Jkarp1
Task qmmm dft optimization
Started By : Steven yang
0 1918 Nov 18th 4:24 am
Steven yang
xyzi files of free energy calculation
Started By : Saturday
0 1757 Oct 27th 11:58 pm
Saturday
Partial Occupancy NWPW Calculation
Started By : Kperkins
0 1630 Oct 18th 10:07 am
Kperkins
problems defining QM region
Started By : Pobmugoj
3 1880 Sep 22nd 11:32 pm
Zll
dft energy gradients error in qm/mm dft dynamics
Started By : Zll
1 2334 Sep 14th 5:06 pm
Zll
QMMM output without QM part
Started By : Guillaume
1 2346 Aug 28th 12:26 pm
Guillaume
Restarting an ONIOM optimization and frequency calculation
Started By : Mhiranya
0 1878 Jul 21st 5:02 am
Mhiranya
Running ONIOM
Started By : Mhiranya
2 1965 Jul 10th 7:04 pm
Mhiranya
running QM/MM optimization
Started By : Jkarp1
1 2950 Jul 7th 12:08 pm
Jkarp1
QM region input
Started By : Guillaume
14 2779 Jun 12th 11:32 pm
Guillaume
onion with DFT and MCSCF failed
Started By : Spataru
5 2778 May 12th 12:59 pm
Tspataru
TiO2 MD simulation
Started By : Edoapra
5 3343 Apr 23rd 10:36 am
Edoapra
free energy topology file error
Started By : Shipenn
0 2205 Mar 7th 3:03 pm
Shipenn
Input File ONIOM/QMMM
Started By : Norbertokv
4 2991 Mar 1st 5:34 pm
Spataru
PSPW QM/MM: Different types of MM atoms of the same element
Started By : Sblau
2 2853 Mar 1st 4:20 am
Saeed1
Unresolved atom types in fragment ILE_M
Started By : Philip007
0 1966 Feb 17th 2:20 pm
Philip007
Force fields from .sgm file
Started By : VP
2 2276 Feb 1st 2:33 am
VP
enjoyable simulation and time analysis
Started By : Wjb0920
2 2143 Dec 27th 1:37 pm
PhilipaNjau
QMMM input file
Started By : PhilipaNjau
0 2079 Dec 27th 11:45 am
PhilipaNjau
Double wide sampling in free energy calculation
Started By : Wjb0920
2 2237 Dec 18th 10:37 pm
Wjb0920
Deviation too large for solvent
Started By : Tpirojsi
5 2422 Dec 4th 2:13 pm
Tpirojsi
polarizability in polymeric crystal
Started By : Tchantaw
0 1507 Dec 4th 7:57 am
Tchantaw

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