QMMM

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Partial Occupancy NWPW Calculation
0 2360 Oct 18th 11:07 am
Kperkins
problems defining QM region
3 2561 Sep 23rd 12:32 am
Zll
dft energy gradients error in qm/mm dft dynamics
1 3143 Sep 14th 6:06 pm
Zll
QMMM output without QM part
1 3148 Aug 28th 1:26 pm
Guillaume
Restarting an ONIOM optimization and frequency calculation
0 2656 Jul 21st 6:02 am
Mhiranya
Running ONIOM
2 2885 Jul 10th 8:04 pm
Mhiranya
running QM/MM optimization
1 4374 Jul 7th 1:08 pm
Jkarp1
QM region input
14 4626 Jun 13th 12:32 am
Guillaume
onion with DFT and MCSCF failed
5 3925 May 12th 1:59 pm
Tspataru
TiO2 MD simulation
5 4921 Apr 23rd 11:36 am
Edoapra
free energy topology file error
0 3059 Mar 7th 4:03 pm
Shipenn
Input File ONIOM/QMMM
4 3945 Mar 1st 6:34 pm
Spataru
PSPW QM/MM: Different types of MM atoms of the same element
2 3731 Mar 1st 5:20 am
Saeed1
Unresolved atom types in fragment ILE_M
0 2688 Feb 17th 3:20 pm
Philip007
Force fields from .sgm file
2 3135 Feb 1st 3:33 am
VP
enjoyable simulation and time analysis
2 2835 Dec 27th 2:37 pm
PhilipaNjau
QMMM input file
0 2850 Dec 27th 12:45 pm
PhilipaNjau
Double wide sampling in free energy calculation
2 2986 Dec 18th 11:37 pm
Wjb0920
Deviation too large for solvent
5 3305 Dec 4th 3:13 pm
Tpirojsi
polarizability in polymeric crystal
0 2332 Dec 4th 8:57 am
Tchantaw
"0: Deviation too large for solvent ..." in free energy calculation
4 4290 Nov 26th 1:51 am
Wjb0920
How to understand the correspondence between practical and theoretical free energy computation?
2 5468 Nov 20th 7:22 pm
Wjb0920
Free Energy Calculation Output
1 2531 Nov 15th 1:22 am
Wjb0920
Free Energy Calculation Error
2 2549 Nov 15th 12:02 am
Wjb0920
Periodic boundary conditions (PBC) in QM/M or ONIOM
1 3723 Nov 14th 11:36 pm
Wjb0920

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