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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qmmm: Failed to create geometry 0
4 3128 Jan 10th 5:45 am
Bb2n18
Spring angle/dihedral in QM/MM calculation
0 772 Dec 2nd 12:06 pm
Polyakoviv
modify segment keyword bug
0 759 Oct 29th 10:11 am
Bb2n18
ONE quantum atom moves away during prepare for a qmmm job
1 1599 Oct 29th 8:21 am
Bb2n18
SEGMENT FILE FOR SPCE WATER
1 1121 Oct 15th 4:47 am
Bb2n18
A SEGMENT FILE COULD NOT BE FOUND FOR spce
1 976 Oct 2nd 4:42 pm
Pwimalasiri
QM/MM IRC
0 822 Sep 10th 11:32 am
Wazeer
Electrostatic embedding for MD simulation
0 1026 May 23rd 3:13 am
Addiw7
QM/MM error for protein with more than 2 chains
3 1500 Jan 5th 2:03 am
Cbru94
Disable the generation of side links for the sequence file
0 943 Dec 15th 9:05 am
Cbru94
About bond-length constrained geometry optimization
0 2048 Nov 28th 9:55 pm
Kswkoren
Using OPLSAA FF on NWChem
0 1274 Jul 20th 9:26 am
Martin Floor
Simulated Annealing
0 1364 Mar 1st 7:46 am
Francesco Petrosino
Temperature is not controllable when using Nose-Hoover in CPMD
1 1845 Jan 17th 10:24 pm
Bylaska
QMMM and coordinates
2 1747 Nov 22nd 12:37 am
Zzdbl520
How do I format minimum energy crossing point calculation input file?
0 1841 Oct 22nd 7:42 pm
Xkforce
About the QM/MM in PSPW module
0 1364 Sep 21st 5:49 am
Ningzhi
The "CONSTRAINT FAILURE" error in QM/MM CPMD
0 1313 Sep 21st 5:41 am
Luyc
PSPW QM/MM: Different types of QM atoms of the same element
0 1287 Sep 21st 12:15 am
Lujb15
IR frequency calculations
1 2045 Aug 23rd 3:16 pm
Niri
Point Charges with ONIOM
0 1353 Aug 10th 8:43 am
Rossi
QM/MM TS frequency check
0 1525 Jul 28th 5:55 am
Laura
QM calculation
0 1705 Apr 15th 9:36 pm
Mohammad
task qmmm tddft optimize
0 1816 Apr 2nd 7:18 pm
Polyakoviv
NEB QM/MM calculation
0 2108 Feb 17th 9:30 am
Le jasb

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