| Thread Title |
Replies |
Views |
Last Action |
qmmm xyz files from region directive
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1 |
1517 |
Oct 20th 3:03 am
Pedro.deira |
Normal mode viewer?
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0 |
2000 |
Jun 11th 2:23 pm
Mhiranya |
NEB_QM/MM calculation. Topology error
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1 |
4377 |
Feb 19th 5:40 am
Kot-addidass |
QMMM with solvents other than water
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0 |
2617 |
Jan 26th 10:41 pm
Alchemist |
Functional group
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0 |
2536 |
Dec 24th 5:30 am
Naseem |
minor bug in QM/MM NEB code
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0 |
2695 |
Dec 1st 12:53 pm
Jkarp1 |
Task qmmm dft optimization
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0 |
3052 |
Nov 18th 5:24 am
Steven yang |
xyzi files of free energy calculation
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0 |
2552 |
Oct 28th 12:58 am
Saturday |
Partial Occupancy NWPW Calculation
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0 |
2360 |
Oct 18th 11:07 am
Kperkins |
problems defining QM region
|
3 |
2561 |
Sep 23rd 12:32 am
Zll |
dft energy gradients error in qm/mm dft dynamics
|
1 |
3143 |
Sep 14th 6:06 pm
Zll |
QMMM output without QM part
|
1 |
3148 |
Aug 28th 1:26 pm
Guillaume |
Restarting an ONIOM optimization and frequency calculation
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0 |
2656 |
Jul 21st 6:02 am
Mhiranya |
Running ONIOM
|
2 |
2885 |
Jul 10th 8:04 pm
Mhiranya |
running QM/MM optimization
|
1 |
4374 |
Jul 7th 1:08 pm
Jkarp1 |
QM region input
|
14 |
4626 |
Jun 13th 12:32 am
Guillaume |
onion with DFT and MCSCF failed
|
5 |
3925 |
May 12th 1:59 pm
Tspataru |
TiO2 MD simulation
|
5 |
4921 |
Apr 23rd 11:36 am
Edoapra |
free energy topology file error
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0 |
3059 |
Mar 7th 4:03 pm
Shipenn |
Input File ONIOM/QMMM
|
4 |
3945 |
Mar 1st 6:34 pm
Spataru |
PSPW QM/MM: Different types of MM atoms of the same element
|
2 |
3731 |
Mar 1st 5:20 am
Saeed1 |
Unresolved atom types in fragment ILE_M
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0 |
2688 |
Feb 17th 3:20 pm
Philip007 |
Force fields from .sgm file
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2 |
3135 |
Feb 1st 3:33 am
VP |
enjoyable simulation and time analysis
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2 |
2835 |
Dec 27th 2:37 pm
PhilipaNjau |
QMMM input file
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0 |
2850 |
Dec 27th 12:45 pm
PhilipaNjau |