QMMM

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Thread Title Replies Views Last Action
NEB_QM/MM calculation. Topology error
 1 4377 Feb 19th 5:40 am
Kot-addidass
QMMM with solvents other than water
 0 2617 Jan 26th 10:41 pm
Alchemist
Functional group
 0 2536 Dec 24th 5:30 am
Naseem
minor bug in QM/MM NEB code
 0 2695 Dec 1st 12:53 pm
Jkarp1
Task qmmm dft optimization
 0 3052 Nov 18th 5:24 am
Steven yang
xyzi files of free energy calculation
 0 2552 Oct 28th 12:58 am
Saturday
Partial Occupancy NWPW Calculation
 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
 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
 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
 0 2688 Feb 17th 3:20 pm
Philip007
Force fields from .sgm file
 2 3135 Feb 1st 3:33 am
VP
enjoyable simulation and time analysis
 2 2835 Dec 27th 2:37 pm
PhilipaNjau
QMMM input file
 0 2850 Dec 27th 12:45 pm
PhilipaNjau
Double wide sampling in free energy calculation
 2 2986 Dec 18th 11:37 pm
Wjb0920
Deviation too large for solvent
 5 3305 Dec 4th 3:13 pm
Tpirojsi
polarizability in polymeric crystal
 0 2332 Dec 4th 8:57 am
Tchantaw

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