| Thread Title |
Replies |
Views |
Last Action |
A SEGMENT FILE COULD NOT BE FOUND FOR spce
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1 |
976 |
Oct 2nd 4:42 pm
Pwimalasiri |
QM/MM IRC
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0 |
822 |
Sep 10th 11:32 am
Wazeer |
Electrostatic embedding for MD simulation
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0 |
1026 |
May 23rd 3:13 am
Addiw7 |
QM/MM error for protein with more than 2 chains
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3 |
1500 |
Jan 5th 2:03 am
Cbru94 |
Disable the generation of side links for the sequence file
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0 |
943 |
Dec 15th 9:05 am
Cbru94 |
About bond-length constrained geometry optimization
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0 |
2048 |
Nov 28th 9:55 pm
Kswkoren |
Using OPLSAA FF on NWChem
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0 |
1274 |
Jul 20th 9:26 am
Martin Floor |
Simulated Annealing
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0 |
1364 |
Mar 1st 7:46 am
Francesco Petrosino |
Temperature is not controllable when using Nose-Hoover in CPMD
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1 |
1845 |
Jan 17th 10:24 pm
Bylaska |
QMMM and coordinates
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2 |
1747 |
Nov 22nd 12:37 am
Zzdbl520 |
How do I format minimum energy crossing point calculation input file?
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0 |
1841 |
Oct 22nd 7:42 pm
Xkforce |
About the QM/MM in PSPW module
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0 |
1364 |
Sep 21st 5:49 am
Ningzhi |
The "CONSTRAINT FAILURE" error in QM/MM CPMD
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0 |
1313 |
Sep 21st 5:41 am
Luyc |
PSPW QM/MM: Different types of QM atoms of the same element
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0 |
1287 |
Sep 21st 12:15 am
Lujb15 |
IR frequency calculations
|
1 |
2045 |
Aug 23rd 3:16 pm
Niri |
Point Charges with ONIOM
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0 |
1353 |
Aug 10th 8:43 am
Rossi |
QM/MM TS frequency check
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0 |
1525 |
Jul 28th 5:55 am
Laura |
QM calculation
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0 |
1705 |
Apr 15th 9:36 pm
Mohammad |
task qmmm tddft optimize
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0 |
1816 |
Apr 2nd 7:18 pm
Polyakoviv |
NEB QM/MM calculation
|
0 |
2108 |
Feb 17th 9:30 am
Le jasb |
QMMM new ligand
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0 |
1440 |
Feb 1st 6:57 am
KAZat |
Reliable frequency and Raman for some specific states.
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6 |
1847 |
Jan 21st 7:52 pm
Jiangwr14 |
How I may vizualize moleclar motion in Pymol after QMMM dynamics
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0 |
1791 |
Dec 15th 6:30 am
KAZat |
QM/MM prepare does not recognize ligand in protein
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0 |
2146 |
Nov 16th 4:15 pm
Cvaldez812 |
QMMM without MM - ab initio MD
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0 |
1509 |
Oct 20th 10:20 am
Mdsimulation |