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
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Thread Title	Replies	Views	Last Action
qmmm xyz files from region directive	1	1517	Oct 20th 3:03 am Pedro.deira
Normal mode viewer?	0	2000	Jun 11th 2:23 pm Mhiranya
NEB_QM/MM calculation. Topology error	1	4377	Feb 19th 5:40 am Kot-addidass
QMMM with solvents other than water	0	2617	Jan 26th 10:41 pm Alchemist
Functional group	0	2536	Dec 24th 5:30 am Naseem
minor bug in QM/MM NEB code	0	2695	Dec 1st 12:53 pm Jkarp1
Task qmmm dft optimization	0	3052	Nov 18th 5:24 am Steven yang
xyzi files of free energy calculation	0	2552	Oct 28th 12:58 am Saturday
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

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