QMMM

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Questions related to QM/MM calculations
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Announcement's Replies Views Last Action
Bug in Raman code
Started By : Sean
0 1909 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1975 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5476 Oct 20th 4:12 pm
Edoapra

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Thread Title Replies Views Last Action
Functional group
Started By : Naseem
0 1680 Dec 24th 5:30 am
Naseem
minor bug in QM/MM NEB code
Started By : Jkarp1
0 1902 Dec 1st 12:53 pm
Jkarp1
Task qmmm dft optimization
Started By : Steven yang
0 1871 Nov 18th 5:24 am
Steven yang
xyzi files of free energy calculation
Started By : Saturday
0 1709 Oct 28th 12:58 am
Saturday
Partial Occupancy NWPW Calculation
Started By : Kperkins
0 1575 Oct 18th 11:07 am
Kperkins
problems defining QM region
Started By : Pobmugoj
3 1853 Sep 23rd 12:32 am
Zll
dft energy gradients error in qm/mm dft dynamics
Started By : Zll
1 2295 Sep 14th 6:06 pm
Zll
QMMM output without QM part
Started By : Guillaume
1 2313 Aug 28th 1:26 pm
Guillaume
Restarting an ONIOM optimization and frequency calculation
Started By : Mhiranya
0 1849 Jul 21st 6:02 am
Mhiranya
Running ONIOM
Started By : Mhiranya
2 1915 Jul 10th 8:04 pm
Mhiranya
running QM/MM optimization
Started By : Jkarp1
1 2762 Jul 7th 1:08 pm
Jkarp1
QM region input
Started By : Guillaume
14 2684 Jun 13th 12:32 am
Guillaume
onion with DFT and MCSCF failed
Started By : Spataru
5 2722 May 12th 1:59 pm
Tspataru
TiO2 MD simulation
Started By : Edoapra
5 3236 Apr 23rd 11:36 am
Edoapra
free energy topology file error
Started By : Shipenn
0 2163 Mar 7th 4:03 pm
Shipenn
Input File ONIOM/QMMM
Started By : Norbertokv
4 2949 Mar 1st 6:34 pm
Spataru
PSPW QM/MM: Different types of MM atoms of the same element
Started By : Sblau
2 2805 Mar 1st 5:20 am
Saeed1
Unresolved atom types in fragment ILE_M
Started By : Philip007
0 1936 Feb 17th 3:20 pm
Philip007
Force fields from .sgm file
Started By : VP
2 2235 Feb 1st 3:33 am
VP
enjoyable simulation and time analysis
Started By : Wjb0920
2 2094 Dec 27th 2:37 pm
PhilipaNjau
QMMM input file
Started By : PhilipaNjau
0 2050 Dec 27th 12:45 pm
PhilipaNjau
Double wide sampling in free energy calculation
Started By : Wjb0920
2 2199 Dec 18th 11:37 pm
Wjb0920
Deviation too large for solvent
Started By : Tpirojsi
5 2363 Dec 4th 3:13 pm
Tpirojsi
polarizability in polymeric crystal
Started By : Tchantaw
0 1493 Dec 4th 8:57 am
Tchantaw
"0: Deviation too large for solvent ..." in free energy calculation
Started By : Dandelion
4 3174 Nov 26th 1:51 am
Wjb0920
How to understand the correspondence between practical and theoretical free energy computation?
Started By : Wjb0920
2 4720 Nov 20th 7:22 pm
Wjb0920

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