| Thread Title |
Replies |
Views |
Last Action |
QMMM with solvents other than water
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0 |
2561 |
Jan 26th 10:41 pm
Alchemist |
Functional group
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0 |
2453 |
Dec 24th 5:30 am
Naseem |
minor bug in QM/MM NEB code
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0 |
2638 |
Dec 1st 12:53 pm
Jkarp1 |
Task qmmm dft optimization
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0 |
2931 |
Nov 18th 5:24 am
Steven yang |
xyzi files of free energy calculation
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0 |
2481 |
Oct 28th 12:58 am
Saturday |
Partial Occupancy NWPW Calculation
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0 |
2281 |
Oct 18th 11:07 am
Kperkins |
problems defining QM region
|
3 |
2469 |
Sep 23rd 12:32 am
Zll |
dft energy gradients error in qm/mm dft dynamics
|
1 |
3076 |
Sep 14th 6:06 pm
Zll |
QMMM output without QM part
|
1 |
3060 |
Aug 28th 1:26 pm
Guillaume |
Restarting an ONIOM optimization and frequency calculation
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0 |
2576 |
Jul 21st 6:02 am
Mhiranya |
Running ONIOM
|
2 |
2801 |
Jul 10th 8:04 pm
Mhiranya |
running QM/MM optimization
|
1 |
4294 |
Jul 7th 1:08 pm
Jkarp1 |
QM region input
|
14 |
4427 |
Jun 13th 12:32 am
Guillaume |
onion with DFT and MCSCF failed
|
5 |
3850 |
May 12th 1:59 pm
Tspataru |
TiO2 MD simulation
|
5 |
4805 |
Apr 23rd 11:36 am
Edoapra |
free energy topology file error
|
0 |
2968 |
Mar 7th 4:03 pm
Shipenn |
Input File ONIOM/QMMM
|
4 |
3860 |
Mar 1st 6:34 pm
Spataru |
PSPW QM/MM: Different types of MM atoms of the same element
|
2 |
3648 |
Mar 1st 5:20 am
Saeed1 |
Unresolved atom types in fragment ILE_M
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0 |
2633 |
Feb 17th 3:20 pm
Philip007 |
Force fields from .sgm file
|
2 |
3066 |
Feb 1st 3:33 am
VP |
enjoyable simulation and time analysis
|
2 |
2763 |
Dec 27th 2:37 pm
PhilipaNjau |
QMMM input file
|
0 |
2773 |
Dec 27th 12:45 pm
PhilipaNjau |
Double wide sampling in free energy calculation
|
2 |
2908 |
Dec 18th 11:37 pm
Wjb0920 |
Deviation too large for solvent
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5 |
3236 |
Dec 4th 3:13 pm
Tpirojsi |
polarizability in polymeric crystal
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0 |
2257 |
Dec 4th 8:57 am
Tchantaw |