QMMM

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1739 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
Spring angle/dihedral in QM/MM calculation
Started By : Polyakoviv
0 20 Dec 2nd 11:06 am
Polyakoviv
modify segment keyword bug
Started By : Bb2n18
0 61 Oct 29th 9:11 am
Bb2n18
ONE quantum atom moves away during prepare for a qmmm job
Started By : Pedro.deira
1 872 Oct 29th 7:21 am
Bb2n18
SEGMENT FILE FOR SPCE WATER
Started By : Pwimalasiri
1 106 Oct 15th 3:47 am
Bb2n18
A SEGMENT FILE COULD NOT BE FOUND FOR spce
Started By : M.morrone
1 258 Oct 2nd 3:42 pm
Pwimalasiri
qmmm: Failed to create geometry 0
Started By : Dandelion
2 2263 Sep 10th 10:33 am
Wazeer
QM/MM IRC
Started By : Wazeer
0 93 Sep 10th 10:32 am
Wazeer
Electrostatic embedding for MD simulation
Started By : Addiw7
0 292 May 23rd 2:13 am
Addiw7
prepare structure from a NAMD production
Started By : Natdc
0 454 Jan 23rd 10:19 pm
Natdc
QM/MM error for protein with more than 2 chains
Started By : Cbru94
3 529 Jan 5th 1:03 am
Cbru94
Disable the generation of side links for the sequence file
Started By : Cbru94
0 346 Dec 15th 8:05 am
Cbru94
About bond-length constrained geometry optimization
Started By : Kswkoren
0 426 Nov 28th 8:55 pm
Kswkoren
Using OPLSAA FF on NWChem
Started By : Martin Floor
0 551 Jul 20th 8:26 am
Martin Floor
Simulated Annealing
Started By : Francesco Petrosino
0 722 Mar 1st 6:46 am
Francesco Petrosino
Temperature is not controllable when using Nose-Hoover in CPMD
Started By : Luyc
1 1117 Jan 17th 9:24 pm
Bylaska
QMMM and coordinates
Started By : Zzdbl520
2 1091 Nov 21st 11:37 pm
Zzdbl520
How do I format minimum energy crossing point calculation input file?
Started By : Xkforce
0 1148 Oct 22nd 6:42 pm
Xkforce
About the QM/MM in PSPW module
Started By : Ningzhi
0 772 Sep 21st 4:49 am
Ningzhi
The "CONSTRAINT FAILURE" error in QM/MM CPMD
Started By : Luyc
0 740 Sep 21st 4:41 am
Luyc
PSPW QM/MM: Different types of QM atoms of the same element
Started By : Lujb15
0 754 Sep 20th 11:15 pm
Lujb15
IR frequency calculations
Started By : Aniruddha
1 1059 Aug 23rd 2:16 pm
Niri
Point Charges with ONIOM
Started By : Rossi
0 792 Aug 10th 7:43 am
Rossi
QM/MM TS frequency check
Started By : Laura
0 902 Jul 28th 4:55 am
Laura
QM calculation
Started By : Mohammad
0 1154 Apr 15th 8:36 pm
Mohammad
task qmmm tddft optimize
Started By : Polyakoviv
0 1216 Apr 2nd 6:18 pm
Polyakoviv

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