QMMM

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2246 Dec 14th 2:51 pm
Edoapra

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prepare structure from a NAMD production
Started By : Natdc
1 621 Feb 13th 9:58 am
Gh3orghiu
Simulating DNA QM/MM
Started By : Gh3orghiu
0 40 Feb 13th 9:55 am
Gh3orghiu
qmmm: Failed to create geometry 0
Started By : Dandelion
4 2426 Jan 10th 5:45 am
Bb2n18
Spring angle/dihedral in QM/MM calculation
Started By : Polyakoviv
0 125 Dec 2nd 12:06 pm
Polyakoviv
modify segment keyword bug
Started By : Bb2n18
0 169 Oct 29th 10:11 am
Bb2n18
ONE quantum atom moves away during prepare for a qmmm job
Started By : Pedro.deira
1 983 Oct 29th 8:21 am
Bb2n18
SEGMENT FILE FOR SPCE WATER
Started By : Pwimalasiri
1 255 Oct 15th 4:47 am
Bb2n18
A SEGMENT FILE COULD NOT BE FOUND FOR spce
Started By : M.morrone
1 367 Oct 2nd 4:42 pm
Pwimalasiri
QM/MM IRC
Started By : Wazeer
0 199 Sep 10th 11:32 am
Wazeer
Electrostatic embedding for MD simulation
Started By : Addiw7
0 416 May 23rd 3:13 am
Addiw7
QM/MM error for protein with more than 2 chains
Started By : Cbru94
3 668 Jan 5th 2:03 am
Cbru94
Disable the generation of side links for the sequence file
Started By : Cbru94
0 446 Dec 15th 9:05 am
Cbru94
About bond-length constrained geometry optimization
Started By : Kswkoren
0 635 Nov 28th 9:55 pm
Kswkoren
Using OPLSAA FF on NWChem
Started By : Martin Floor
0 676 Jul 20th 9:26 am
Martin Floor
Simulated Annealing
Started By : Francesco Petrosino
0 847 Mar 1st 7:46 am
Francesco Petrosino
Temperature is not controllable when using Nose-Hoover in CPMD
Started By : Luyc
1 1253 Jan 17th 10:24 pm
Bylaska
QMMM and coordinates
Started By : Zzdbl520
2 1226 Nov 22nd 12:37 am
Zzdbl520
How do I format minimum energy crossing point calculation input file?
Started By : Xkforce
0 1283 Oct 22nd 7:42 pm
Xkforce
About the QM/MM in PSPW module
Started By : Ningzhi
0 877 Sep 21st 5:49 am
Ningzhi
The "CONSTRAINT FAILURE" error in QM/MM CPMD
Started By : Luyc
0 856 Sep 21st 5:41 am
Luyc
PSPW QM/MM: Different types of QM atoms of the same element
Started By : Lujb15
0 868 Sep 21st 12:15 am
Lujb15
IR frequency calculations
Started By : Aniruddha
1 1225 Aug 23rd 3:16 pm
Niri
Point Charges with ONIOM
Started By : Rossi
0 907 Aug 10th 8:43 am
Rossi
QM/MM TS frequency check
Started By : Laura
0 1008 Jul 28th 5:55 am
Laura
QM calculation
Started By : Mohammad
0 1269 Apr 15th 9:36 pm
Mohammad

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