QMMM

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Questions related to QM/MM calculations
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Thread Title Replies Views Last Action
problems defining QM region
Started By : Pobmugoj
3 2257 Sep 23rd 12:32 am
Zll
dft energy gradients error in qm/mm dft dynamics
Started By : Zll
1 2866 Sep 14th 6:06 pm
Zll
QMMM output without QM part
Started By : Guillaume
1 2845 Aug 28th 1:26 pm
Guillaume
Restarting an ONIOM optimization and frequency calculation
Started By : Mhiranya
0 2366 Jul 21st 6:02 am
Mhiranya
Running ONIOM
Started By : Mhiranya
2 2545 Jul 10th 8:04 pm
Mhiranya
running QM/MM optimization
Started By : Jkarp1
1 4011 Jul 7th 1:08 pm
Jkarp1
QM region input
Started By : Guillaume
14 3836 Jun 13th 12:32 am
Guillaume
onion with DFT and MCSCF failed
Started By : Spataru
5 3572 May 12th 1:59 pm
Tspataru
TiO2 MD simulation
Started By : Edoapra
5 4443 Apr 23rd 11:36 am
Edoapra
free energy topology file error
Started By : Shipenn
0 2769 Mar 7th 4:03 pm
Shipenn
Input File ONIOM/QMMM
Started By : Norbertokv
4 3621 Mar 1st 6:34 pm
Spataru
PSPW QM/MM: Different types of MM atoms of the same element
Started By : Sblau
2 3428 Mar 1st 5:20 am
Saeed1
Unresolved atom types in fragment ILE_M
Started By : Philip007
0 2434 Feb 17th 3:20 pm
Philip007
Force fields from .sgm file
Started By : VP
2 2833 Feb 1st 3:33 am
VP
enjoyable simulation and time analysis
Started By : Wjb0920
2 2586 Dec 27th 2:37 pm
PhilipaNjau
QMMM input file
Started By : PhilipaNjau
0 2589 Dec 27th 12:45 pm
PhilipaNjau
Double wide sampling in free energy calculation
Started By : Wjb0920
2 2729 Dec 18th 11:37 pm
Wjb0920
Deviation too large for solvent
Started By : Tpirojsi
5 2996 Dec 4th 3:13 pm
Tpirojsi
polarizability in polymeric crystal
Started By : Tchantaw
0 2044 Dec 4th 8:57 am
Tchantaw
"0: Deviation too large for solvent ..." in free energy calculation
Started By : Dandelion
4 3890 Nov 26th 1:51 am
Wjb0920
How to understand the correspondence between practical and theoretical free energy computation?
Started By : Wjb0920
2 5202 Nov 20th 7:22 pm
Wjb0920
Free Energy Calculation Output
Started By : Tpirojsi
1 2187 Nov 15th 1:22 am
Wjb0920
Free Energy Calculation Error
Started By : Tpirojsi
2 2267 Nov 15th 12:02 am
Wjb0920
Periodic boundary conditions (PBC) in QM/M or ONIOM
Started By : Morteza
1 3316 Nov 14th 11:36 pm
Wjb0920
Reference link broken
Started By : Mraden
1 1753 Nov 14th 10:39 am
Edoapra

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