QMMM

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
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Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
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Edoapra

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Thread Title Replies Views Last Action
Normal mode viewer?
 0 1999 Jun 11th 2:23 pm
Mhiranya
NEB_QM/MM calculation. Topology error
 1 4376 Feb 19th 5:40 am
Kot-addidass
QMMM with solvents other than water
 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
 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
 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
 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

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