QMMM

Announcement's	Replies	Views	Last Action
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

Jump to page 1Prev 25345Next 25Last

Thread Title	Replies	Views	Last Action
NEB QM/MM calculation	0	2108	Feb 17th 9:30 am Le jasb
QMMM new ligand	0	1440	Feb 1st 6:57 am KAZat
Reliable frequency and Raman for some specific states.	6	1847	Jan 21st 7:52 pm Jiangwr14
How I may vizualize moleclar motion in Pymol after QMMM dynamics	0	1791	Dec 15th 6:30 am KAZat
QM/MM prepare does not recognize ligand in protein	0	2146	Nov 16th 4:15 pm Cvaldez812
QMMM without MM - ab initio MD	0	1509	Oct 20th 10:20 am Mdsimulation
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

Forum >> NWChem's corner >> QMMM

Jump to page 1Prev 25345Next 25Last