QMMM

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Questions related to QM/MM calculations

Announcement's	Replies	Views	Last Action
NWChem 6.5 has been released Started By : Karol	0	8757	Sep 15th 11:02 am Karol
Locked Sticky: Anonymous posting on the NWChem forum has been disabled. Please create an account before posting. Started By : Bert	0	10914	Feb 2nd 7:13 pm Bert

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Thread Title	Replies	Views	Last Action
NEB_QM/MM calculation. Topology error Started By : Kot-addidass	1	2146	Jun 23rd 1:59 am Steven yang
Normal mode viewer? Started By : Mhiranya	0	418	Jun 11th 2:23 pm Mhiranya
TiO2 MD simulation Started By : Edoapra	5	1885	Mar 16th 8:35 am Saeed1
QMMM with solvents other than water Started By : Alchemist	0	1024	Jan 26th 10:41 pm Alchemist
Functional group Started By : Naseem	0	924	Dec 24th 5:30 am Naseem
minor bug in QM/MM NEB code Started By : Jkarp1	0	1215	Dec 1st 12:53 pm Jkarp1
Task qmmm dft optimization Started By : Steven yang	0	1051	Nov 18th 5:24 am Steven yang
xyzi files of free energy calculation Started By : Saturday	0	1039	Oct 28th 12:58 am Saturday
Partial Occupancy NWPW Calculation Started By : Kperkins	0	971	Oct 18th 11:07 am Kperkins
problems defining QM region Started By : Pobmugoj	3	1298	Sep 23rd 12:32 am Zll
dft energy gradients error in qm/mm dft dynamics Started By : Zll	1	1355	Sep 14th 6:06 pm Zll
QMMM output without QM part Started By : Guillaume	1	1566	Aug 28th 1:26 pm Guillaume
Restarting an ONIOM optimization and frequency calculation Started By : Mhiranya	0	1131	Jul 21st 6:02 am Mhiranya
Running ONIOM Started By : Mhiranya	2	1239	Jul 10th 8:04 pm Mhiranya
running QM/MM optimization Started By : Jkarp1	1	1617	Jul 7th 1:08 pm Jkarp1
QM region input Started By : Guillaume	14	1503	Jun 13th 12:32 am Guillaume
onion with DFT and MCSCF failed Started By : Spataru	5	1763	May 12th 1:59 pm Tspataru
free energy topology file error Started By : Shipenn	0	1449	Mar 7th 4:03 pm Shipenn
Input File ONIOM/QMMM Started By : Norbertokv	4	2059	Mar 1st 6:34 pm Spataru
PSPW QM/MM: Different types of MM atoms of the same element Started By : Sblau	2	1964	Mar 1st 5:20 am Saeed1
Unresolved atom types in fragment ILE_M Started By : Philip007	0	1282	Feb 17th 3:20 pm Philip007
Force fields from .sgm file Started By : VP	2	1523	Feb 1st 3:33 am VP
enjoyable simulation and time analysis Started By : Wjb0920	2	1652	Dec 27th 2:37 pm PhilipaNjau
QMMM input file Started By : PhilipaNjau	0	1468	Dec 27th 12:45 pm PhilipaNjau
Double wide sampling in free energy calculation Started By : Wjb0920	2	1705	Dec 18th 11:37 pm Wjb0920

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