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 1223 Dec 14th 2:51 pm
Edoapra

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Electrostatic embedding for MD simulation
Started By : Addiw7
0 118 May 23rd 3:13 am
Addiw7
qmmm: Failed to create geometry 0
Started By : Dandelion
1 2113 May 16th 10:19 pm
Jorg2491
A SEGMENT FILE COULD NOT BE FOUND FOR spce
Started By : M.morrone
0 135 Apr 26th 5:46 am
M.morrone
prepare structure from a NAMD production
Started By : Natdc
0 291 Jan 23rd 11:19 pm
Natdc
QM/MM error for protein with more than 2 chains
Started By : Cbru94
3 380 Jan 5th 2:03 am
Cbru94
Disable the generation of side links for the sequence file
Started By : Cbru94
0 238 Dec 15th 9:05 am
Cbru94
About bond-length constrained geometry optimization
Started By : Kswkoren
0 283 Nov 28th 9:55 pm
Kswkoren
Using OPLSAA FF on NWChem
Started By : Martin Floor
0 435 Jul 20th 9:26 am
Martin Floor
Simulated Annealing
Started By : Francesco Petrosino
0 594 Mar 1st 7:46 am
Francesco Petrosino
Temperature is not controllable when using Nose-Hoover in CPMD
Started By : Luyc
1 952 Jan 17th 10:24 pm
Bylaska
QMMM and coordinates
Started By : Zzdbl520
2 936 Nov 22nd 12:37 am
Zzdbl520
How do I format minimum energy crossing point calculation input file?
Started By : Xkforce
0 981 Oct 22nd 7:42 pm
Xkforce
About the QM/MM in PSPW module
Started By : Ningzhi
0 651 Sep 21st 5:49 am
Ningzhi
The "CONSTRAINT FAILURE" error in QM/MM CPMD
Started By : Luyc
0 629 Sep 21st 5:41 am
Luyc
PSPW QM/MM: Different types of QM atoms of the same element
Started By : Lujb15
0 633 Sep 21st 12:15 am
Lujb15
IR frequency calculations
Started By : Aniruddha
1 890 Aug 23rd 3:16 pm
Niri
Point Charges with ONIOM
Started By : Rossi
0 672 Aug 10th 8:43 am
Rossi
QM/MM TS frequency check
Started By : Laura
0 764 Jul 28th 5:55 am
Laura
QM calculation
Started By : Mohammad
0 1020 Apr 15th 9:36 pm
Mohammad
task qmmm tddft optimize
Started By : Polyakoviv
0 1080 Apr 2nd 7:18 pm
Polyakoviv
NEB QM/MM calculation
Started By : Le jasb
0 1390 Feb 17th 9:30 am
Le jasb
QMMM new ligand
Started By : KAZat
0 895 Feb 1st 6:57 am
KAZat
Reliable frequency and Raman for some specific states.
Started By : Jiangwr14
6 1330 Jan 21st 7:52 pm
Jiangwr14
How I may vizualize moleclar motion in Pymol after QMMM dynamics
Started By : KAZat
0 1258 Dec 15th 6:30 am
KAZat
QM/MM prepare does not recognize ligand in protein
Started By : Cvaldez812
0 1538 Nov 16th 4:15 pm
Cvaldez812

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