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	1528	Feb 2nd 6:45 pm Sean
NWChem 6.6: bug in geometry optimization Started By : Edoapra	0	1575	Jan 28th 2:50 pm Edoapra
Sticky: NWChem 6.6 available for download Started By : Edoapra	0	5018	Oct 20th 4:12 pm Edoapra

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Thread Title	Replies	Views	Last Action
Simulated Annealing Started By : Francesco Petrosino	0	135	Mar 1st 7:46 am Francesco Petrosino
Temperature is not controllable when using Nose-Hoover in CPMD Started By : Luyc	1	316	Jan 17th 10:24 pm Bylaska
QMMM and coordinates Started By : Zzdbl520	2	285	Nov 22nd 12:37 am Zzdbl520
How do I format minimum energy crossing point calculation input file? Started By : Xkforce	0	258	Oct 22nd 7:42 pm Xkforce
PSPW QM/MM Lennard-Jones Ion Parameters Started By : Sblau	3	1888	Sep 22nd 7:17 am Lujb15
About the QM/MM in PSPW module Started By : Ningzhi	0	224	Sep 21st 5:49 am Ningzhi
The "CONSTRAINT FAILURE" error in QM/MM CPMD Started By : Luyc	0	207	Sep 21st 5:41 am Luyc
PSPW QM/MM: Different types of QM atoms of the same element Started By : Lujb15	0	183	Sep 21st 12:15 am Lujb15
IR frequency calculations Started By : Aniruddha	1	314	Aug 23rd 3:16 pm Niri
Point Charges with ONIOM Started By : Rossi	0	234	Aug 10th 8:43 am Rossi
QM/MM TS frequency check Started By : Laura	0	305	Jul 28th 5:55 am Laura
QM calculation Started By : Mohammad	0	467	Apr 15th 9:36 pm Mohammad
task qmmm tddft optimize Started By : Polyakoviv	0	458	Apr 2nd 7:18 pm Polyakoviv
NEB QM/MM calculation Started By : Le jasb	0	739	Feb 17th 9:30 am Le jasb
QMMM new ligand Started By : KAZat	0	461	Feb 1st 6:57 am KAZat
Reliable frequency and Raman for some specific states. Started By : Jiangwr14	6	848	Jan 21st 7:52 pm Jiangwr14
How I may vizualize moleclar motion in Pymol after QMMM dynamics Started By : KAZat	0	713	Dec 15th 6:30 am KAZat
QM/MM prepare does not recognize ligand in protein Started By : Cvaldez812	0	780	Nov 16th 4:15 pm Cvaldez812
QMMM without MM - ab initio MD Started By : Mdsimulation	0	570	Oct 20th 10:20 am Mdsimulation
ONE quantum atom moves away during prepare for a qmmm job Started By : Pedro.deira	0	460	Oct 20th 4:44 am Pedro.deira
qmmm xyz files from region directive Started By : Pd	1	667	Oct 20th 3:03 am Pedro.deira
NEB_QM/MM calculation. Topology error Started By : Kot-addidass	1	3087	Jun 23rd 1:59 am Steven yang
Normal mode viewer? Started By : Mhiranya	0	1017	Jun 11th 2:23 pm Mhiranya
TiO2 MD simulation Started By : Edoapra	5	2996	Mar 16th 8:35 am Saeed1
QMMM with solvents other than water Started By : Alchemist	0	1635	Jan 26th 10:41 pm Alchemist

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