| Thread Title |
Replies |
Views |
Last Action |
Normal mode viewer?
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0 |
1999 |
Jun 11th 2:23 pm
Mhiranya |
NEB_QM/MM calculation. Topology error
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1 |
4376 |
Feb 19th 5:40 am
Kot-addidass |
QMMM with solvents other than water
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0 |
2616 |
Jan 26th 10:41 pm
Alchemist |
Functional group
|
0 |
2535 |
Dec 24th 5:30 am
Naseem |
minor bug in QM/MM NEB code
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0 |
2694 |
Dec 1st 12:53 pm
Jkarp1 |
Task qmmm dft optimization
|
0 |
3051 |
Nov 18th 5:24 am
Steven yang |
xyzi files of free energy calculation
|
0 |
2551 |
Oct 28th 12:58 am
Saturday |
Partial Occupancy NWPW Calculation
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0 |
2359 |
Oct 18th 11:07 am
Kperkins |
problems defining QM region
|
3 |
2560 |
Sep 23rd 12:32 am
Zll |
dft energy gradients error in qm/mm dft dynamics
|
1 |
3142 |
Sep 14th 6:06 pm
Zll |
QMMM output without QM part
|
1 |
3147 |
Aug 28th 1:26 pm
Guillaume |
Restarting an ONIOM optimization and frequency calculation
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0 |
2655 |
Jul 21st 6:02 am
Mhiranya |
Running ONIOM
|
2 |
2884 |
Jul 10th 8:04 pm
Mhiranya |
running QM/MM optimization
|
1 |
4373 |
Jul 7th 1:08 pm
Jkarp1 |
QM region input
|
14 |
4625 |
Jun 13th 12:32 am
Guillaume |
onion with DFT and MCSCF failed
|
5 |
3924 |
May 12th 1:59 pm
Tspataru |
TiO2 MD simulation
|
5 |
4920 |
Apr 23rd 11:36 am
Edoapra |
free energy topology file error
|
0 |
3058 |
Mar 7th 4:03 pm
Shipenn |
Input File ONIOM/QMMM
|
4 |
3944 |
Mar 1st 6:34 pm
Spataru |
PSPW QM/MM: Different types of MM atoms of the same element
|
2 |
3730 |
Mar 1st 5:20 am
Saeed1 |
Unresolved atom types in fragment ILE_M
|
0 |
2687 |
Feb 17th 3:20 pm
Philip007 |
Force fields from .sgm file
|
2 |
3134 |
Feb 1st 3:33 am
VP |
enjoyable simulation and time analysis
|
2 |
2834 |
Dec 27th 2:37 pm
PhilipaNjau |
QMMM input file
|
0 |
2849 |
Dec 27th 12:45 pm
PhilipaNjau |
Double wide sampling in free energy calculation
|
2 |
2985 |
Dec 18th 11:37 pm
Wjb0920 |
Deviation too large for solvent
|
5 |
3304 |
Dec 4th 3:13 pm
Tpirojsi |