QMMM

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Temperature is not controllable when using Nose-Hoover in CPMD
Started By : Luyc
1 1530 Jan 17th 10:24 pm
Bylaska
QMMM and coordinates
Started By : Zzdbl520
2 1468 Nov 22nd 12:37 am
Zzdbl520
How do I format minimum energy crossing point calculation input file?
Started By : Xkforce
0 1557 Oct 22nd 7:42 pm
Xkforce
About the QM/MM in PSPW module
Started By : Ningzhi
0 1078 Sep 21st 5:49 am
Ningzhi
The "CONSTRAINT FAILURE" error in QM/MM CPMD
Started By : Luyc
0 1048 Sep 21st 5:41 am
Luyc
PSPW QM/MM: Different types of QM atoms of the same element
Started By : Lujb15
0 1042 Sep 21st 12:15 am
Lujb15
IR frequency calculations
Started By : Aniruddha
1 1520 Aug 23rd 3:16 pm
Niri
Point Charges with ONIOM
Started By : Rossi
0 1075 Aug 10th 8:43 am
Rossi
QM/MM TS frequency check
Started By : Laura
0 1167 Jul 28th 5:55 am
Laura
QM calculation
Started By : Mohammad
0 1441 Apr 15th 9:36 pm
Mohammad
task qmmm tddft optimize
Started By : Polyakoviv
0 1532 Apr 2nd 7:18 pm
Polyakoviv
NEB QM/MM calculation
Started By : Le jasb
0 1809 Feb 17th 9:30 am
Le jasb
QMMM new ligand
Started By : KAZat
0 1207 Feb 1st 6:57 am
KAZat
Reliable frequency and Raman for some specific states.
Started By : Jiangwr14
6 1631 Jan 21st 7:52 pm
Jiangwr14
How I may vizualize moleclar motion in Pymol after QMMM dynamics
Started By : KAZat
0 1548 Dec 15th 6:30 am
KAZat
QM/MM prepare does not recognize ligand in protein
Started By : Cvaldez812
0 1905 Nov 16th 4:15 pm
Cvaldez812
QMMM without MM - ab initio MD
Started By : Mdsimulation
0 1251 Oct 20th 10:20 am
Mdsimulation
qmmm xyz files from region directive
Started By : Pd
1 1282 Oct 20th 3:03 am
Pedro.deira
Normal mode viewer?
Started By : Mhiranya
0 1739 Jun 11th 2:23 pm
Mhiranya
NEB_QM/MM calculation. Topology error
Started By : Kot-addidass
1 4026 Feb 19th 5:40 am
Kot-addidass
QMMM with solvents other than water
Started By : Alchemist
0 2405 Jan 26th 10:41 pm
Alchemist
Functional group
Started By : Naseem
0 2283 Dec 24th 5:30 am
Naseem
minor bug in QM/MM NEB code
Started By : Jkarp1
0 2459 Dec 1st 12:53 pm
Jkarp1
Task qmmm dft optimization
Started By : Steven yang
0 2672 Nov 18th 5:24 am
Steven yang
xyzi files of free energy calculation
Started By : Saturday
0 2298 Oct 28th 12:58 am
Saturday
Partial Occupancy NWPW Calculation
Started By : Kperkins
0 2108 Oct 18th 11:07 am
Kperkins

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