QMMM

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Questions related to QM/MM calculations

Announcement's	Replies	Views	Last Action
Bug in Raman code Started By : Sean	0	1633	Feb 2nd 6:45 pm Sean
NWChem 6.6: bug in geometry optimization Started By : Edoapra	0	1693	Jan 28th 2:50 pm Edoapra
Sticky: NWChem 6.6 available for download Started By : Edoapra	0	5142	Oct 20th 4:12 pm Edoapra

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Thread Title	Replies	Views	Last Action
QMMM with solvents other than water Started By : Alchemist	0	1664	Jan 26th 10:41 pm Alchemist
Functional group Started By : Naseem	0	1604	Dec 24th 5:30 am Naseem
minor bug in QM/MM NEB code Started By : Jkarp1	0	1824	Dec 1st 12:53 pm Jkarp1
Task qmmm dft optimization Started By : Steven yang	0	1780	Nov 18th 5:24 am Steven yang
xyzi files of free energy calculation Started By : Saturday	0	1640	Oct 28th 12:58 am Saturday
Partial Occupancy NWPW Calculation Started By : Kperkins	0	1513	Oct 18th 11:07 am Kperkins
problems defining QM region Started By : Pobmugoj	3	1812	Sep 23rd 12:32 am Zll
dft energy gradients error in qm/mm dft dynamics Started By : Zll	1	2206	Sep 14th 6:06 pm Zll
QMMM output without QM part Started By : Guillaume	1	2248	Aug 28th 1:26 pm Guillaume
Restarting an ONIOM optimization and frequency calculation Started By : Mhiranya	0	1772	Jul 21st 6:02 am Mhiranya
Running ONIOM Started By : Mhiranya	2	1849	Jul 10th 8:04 pm Mhiranya
running QM/MM optimization Started By : Jkarp1	1	2565	Jul 7th 1:08 pm Jkarp1
QM region input Started By : Guillaume	14	2550	Jun 13th 12:32 am Guillaume
onion with DFT and MCSCF failed Started By : Spataru	5	2624	May 12th 1:59 pm Tspataru
free energy topology file error Started By : Shipenn	0	2090	Mar 7th 4:03 pm Shipenn
Input File ONIOM/QMMM Started By : Norbertokv	4	2876	Mar 1st 6:34 pm Spataru
PSPW QM/MM: Different types of MM atoms of the same element Started By : Sblau	2	2717	Mar 1st 5:20 am Saeed1
Unresolved atom types in fragment ILE_M Started By : Philip007	0	1875	Feb 17th 3:20 pm Philip007
Force fields from .sgm file Started By : VP	2	2157	Feb 1st 3:33 am VP
enjoyable simulation and time analysis Started By : Wjb0920	2	2042	Dec 27th 2:37 pm PhilipaNjau
QMMM input file Started By : PhilipaNjau	0	1985	Dec 27th 12:45 pm PhilipaNjau
Double wide sampling in free energy calculation Started By : Wjb0920	2	2143	Dec 18th 11:37 pm Wjb0920
Deviation too large for solvent Started By : Tpirojsi	5	2289	Dec 4th 3:13 pm Tpirojsi
polarizability in polymeric crystal Started By : Tchantaw	0	1456	Dec 4th 8:57 am Tchantaw
"0: Deviation too large for solvent ..." in free energy calculation Started By : Dandelion	4	3107	Nov 26th 1:51 am Wjb0920

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