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
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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