QMMM


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 0 9996 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12333 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
QMMM with solvents other than water
 0 2559 Jan 26th 10:41 pm
Alchemist
Functional group
 0 2451 Dec 24th 5:30 am
Naseem
minor bug in QM/MM NEB code
 0 2637 Dec 1st 12:53 pm
Jkarp1
Task qmmm dft optimization
 0 2930 Nov 18th 5:24 am
Steven yang
xyzi files of free energy calculation
 0 2480 Oct 28th 12:58 am
Saturday
Partial Occupancy NWPW Calculation
 0 2280 Oct 18th 11:07 am
Kperkins
problems defining QM region
 3 2467 Sep 23rd 12:32 am
Zll
dft energy gradients error in qm/mm dft dynamics
 1 3075 Sep 14th 6:06 pm
Zll
QMMM output without QM part
 1 3058 Aug 28th 1:26 pm
Guillaume
Restarting an ONIOM optimization and frequency calculation
 0 2574 Jul 21st 6:02 am
Mhiranya
Running ONIOM
 2 2798 Jul 10th 8:04 pm
Mhiranya
running QM/MM optimization
 1 4292 Jul 7th 1:08 pm
Jkarp1
QM region input
 14 4425 Jun 13th 12:32 am
Guillaume
onion with DFT and MCSCF failed
 5 3848 May 12th 1:59 pm
Tspataru
TiO2 MD simulation
 5 4802 Apr 23rd 11:36 am
Edoapra
free energy topology file error
 0 2966 Mar 7th 4:03 pm
Shipenn
Input File ONIOM/QMMM
 4 3859 Mar 1st 6:34 pm
Spataru
PSPW QM/MM: Different types of MM atoms of the same element
 2 3647 Mar 1st 5:20 am
Saeed1
Unresolved atom types in fragment ILE_M
 0 2632 Feb 17th 3:20 pm
Philip007
Force fields from .sgm file
 2 3064 Feb 1st 3:33 am
VP
enjoyable simulation and time analysis
 2 2761 Dec 27th 2:37 pm
PhilipaNjau
QMMM input file
 0 2771 Dec 27th 12:45 pm
PhilipaNjau
Double wide sampling in free energy calculation
 2 2906 Dec 18th 11:37 pm
Wjb0920
Deviation too large for solvent
 5 3234 Dec 4th 3:13 pm
Tpirojsi
polarizability in polymeric crystal
 0 2255 Dec 4th 8:57 am
Tchantaw

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