| Thread Title |
Replies |
Views |
Last Action |
QM/MM error for protein with more than 2 chains
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3 |
1375 |
Jan 5th 2:03 am
Cbru94 |
Disable the generation of side links for the sequence file
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0 |
873 |
Dec 15th 9:05 am
Cbru94 |
About bond-length constrained geometry optimization
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0 |
1873 |
Nov 28th 9:55 pm
Kswkoren |
Using OPLSAA FF on NWChem
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0 |
1195 |
Jul 20th 9:26 am
Martin Floor |
Simulated Annealing
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0 |
1301 |
Mar 1st 7:46 am
Francesco Petrosino |
Temperature is not controllable when using Nose-Hoover in CPMD
|
1 |
1779 |
Jan 17th 10:24 pm
Bylaska |
QMMM and coordinates
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2 |
1665 |
Nov 22nd 12:37 am
Zzdbl520 |
How do I format minimum energy crossing point calculation input file?
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0 |
1765 |
Oct 22nd 7:42 pm
Xkforce |
About the QM/MM in PSPW module
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0 |
1278 |
Sep 21st 5:49 am
Ningzhi |
The "CONSTRAINT FAILURE" error in QM/MM CPMD
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0 |
1244 |
Sep 21st 5:41 am
Luyc |
PSPW QM/MM: Different types of QM atoms of the same element
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0 |
1233 |
Sep 21st 12:15 am
Lujb15 |
IR frequency calculations
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1 |
1887 |
Aug 23rd 3:16 pm
Niri |
Point Charges with ONIOM
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0 |
1262 |
Aug 10th 8:43 am
Rossi |
QM/MM TS frequency check
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0 |
1420 |
Jul 28th 5:55 am
Laura |
QM calculation
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0 |
1638 |
Apr 15th 9:36 pm
Mohammad |
task qmmm tddft optimize
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0 |
1732 |
Apr 2nd 7:18 pm
Polyakoviv |
NEB QM/MM calculation
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0 |
2033 |
Feb 17th 9:30 am
Le jasb |
QMMM new ligand
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0 |
1384 |
Feb 1st 6:57 am
KAZat |
Reliable frequency and Raman for some specific states.
|
6 |
1795 |
Jan 21st 7:52 pm
Jiangwr14 |
How I may vizualize moleclar motion in Pymol after QMMM dynamics
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0 |
1733 |
Dec 15th 6:30 am
KAZat |
QM/MM prepare does not recognize ligand in protein
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0 |
2090 |
Nov 16th 4:15 pm
Cvaldez812 |
QMMM without MM - ab initio MD
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0 |
1428 |
Oct 20th 10:20 am
Mdsimulation |
qmmm xyz files from region directive
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1 |
1450 |
Oct 20th 3:03 am
Pedro.deira |
Normal mode viewer?
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0 |
1917 |
Jun 11th 2:23 pm
Mhiranya |
NEB_QM/MM calculation. Topology error
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1 |
4291 |
Feb 19th 5:40 am
Kot-addidass |
QMMM with solvents other than water
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0 |
2561 |
Jan 26th 10:41 pm
Alchemist |