QMMM

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Questions related to QM/MM calculations

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Locked Sticky: NWChem 6.8 available for dowload Started By : Edoapra	0	1494	Dec 14th 2:51 pm Edoapra

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Thread Title	Replies	Views	Last Action
SEGMENT FILE FOR SPCE WATER Started By : Pwimalasiri	1	44	Oct 15th 4:47 am Bb2n18
A SEGMENT FILE COULD NOT BE FOUND FOR spce Started By : M.morrone	1	204	Oct 2nd 4:42 pm Pwimalasiri
qmmm: Failed to create geometry 0 Started By : Dandelion	2	2207	Sep 10th 11:33 am Wazeer
QM/MM IRC Started By : Wazeer	0	47	Sep 10th 11:32 am Wazeer
Electrostatic embedding for MD simulation Started By : Addiw7	0	211	May 23rd 3:13 am Addiw7
prepare structure from a NAMD production Started By : Natdc	0	378	Jan 23rd 11:19 pm Natdc
QM/MM error for protein with more than 2 chains Started By : Cbru94	3	457	Jan 5th 2:03 am Cbru94
Disable the generation of side links for the sequence file Started By : Cbru94	0	294	Dec 15th 9:05 am Cbru94
About bond-length constrained geometry optimization Started By : Kswkoren	0	356	Nov 28th 9:55 pm Kswkoren
Using OPLSAA FF on NWChem Started By : Martin Floor	0	496	Jul 20th 9:26 am Martin Floor
Simulated Annealing Started By : Francesco Petrosino	0	661	Mar 1st 7:46 am Francesco Petrosino
Temperature is not controllable when using Nose-Hoover in CPMD Started By : Luyc	1	1045	Jan 17th 10:24 pm Bylaska
QMMM and coordinates Started By : Zzdbl520	2	1024	Nov 22nd 12:37 am Zzdbl520
How do I format minimum energy crossing point calculation input file? Started By : Xkforce	0	1073	Oct 22nd 7:42 pm Xkforce
About the QM/MM in PSPW module Started By : Ningzhi	0	718	Sep 21st 5:49 am Ningzhi
The "CONSTRAINT FAILURE" error in QM/MM CPMD Started By : Luyc	0	694	Sep 21st 5:41 am Luyc
PSPW QM/MM: Different types of QM atoms of the same element Started By : Lujb15	0	709	Sep 21st 12:15 am Lujb15
IR frequency calculations Started By : Aniruddha	1	978	Aug 23rd 3:16 pm Niri
Point Charges with ONIOM Started By : Rossi	0	739	Aug 10th 8:43 am Rossi
QM/MM TS frequency check Started By : Laura	0	838	Jul 28th 5:55 am Laura
QM calculation Started By : Mohammad	0	1089	Apr 15th 9:36 pm Mohammad
task qmmm tddft optimize Started By : Polyakoviv	0	1153	Apr 2nd 7:18 pm Polyakoviv
NEB QM/MM calculation Started By : Le jasb	0	1471	Feb 17th 9:30 am Le jasb
QMMM new ligand Started By : KAZat	0	947	Feb 1st 6:57 am KAZat
Reliable frequency and Raman for some specific states. Started By : Jiangwr14	6	1382	Jan 21st 7:52 pm Jiangwr14

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