QMMM

From NWChem

Questions related to QM/MM calculations
Jump to: navigation, search

Announcement's Replies Views Last Action
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2044 Dec 14th 1:51 pm
Edoapra

Jump to page 123456Next 25Last
Thread Title Replies Views Last Action
prepare structure from a NAMD production
Started By : Natdc
1 547 Feb 13th 8:58 am
Gh3orghiu
Simulating DNA QM/MM
Started By : Gh3orghiu
0 6 Feb 13th 8:55 am
Gh3orghiu
qmmm: Failed to create geometry 0
Started By : Dandelion
4 2372 Jan 10th 4:45 am
Bb2n18
Spring angle/dihedral in QM/MM calculation
Started By : Polyakoviv
0 83 Dec 2nd 11:06 am
Polyakoviv
modify segment keyword bug
Started By : Bb2n18
0 123 Oct 29th 9:11 am
Bb2n18
ONE quantum atom moves away during prepare for a qmmm job
Started By : Pedro.deira
1 946 Oct 29th 7:21 am
Bb2n18
SEGMENT FILE FOR SPCE WATER
Started By : Pwimalasiri
1 199 Oct 15th 3:47 am
Bb2n18
A SEGMENT FILE COULD NOT BE FOUND FOR spce
Started By : M.morrone
1 332 Oct 2nd 3:42 pm
Pwimalasiri
QM/MM IRC
Started By : Wazeer
0 162 Sep 10th 10:32 am
Wazeer
Electrostatic embedding for MD simulation
Started By : Addiw7
0 380 May 23rd 2:13 am
Addiw7
QM/MM error for protein with more than 2 chains
Started By : Cbru94
3 620 Jan 5th 1:03 am
Cbru94
Disable the generation of side links for the sequence file
Started By : Cbru94
0 415 Dec 15th 8:05 am
Cbru94
About bond-length constrained geometry optimization
Started By : Kswkoren
0 539 Nov 28th 8:55 pm
Kswkoren
Using OPLSAA FF on NWChem
Started By : Martin Floor
0 635 Jul 20th 8:26 am
Martin Floor
Simulated Annealing
Started By : Francesco Petrosino
0 808 Mar 1st 6:46 am
Francesco Petrosino
Temperature is not controllable when using Nose-Hoover in CPMD
Started By : Luyc
1 1212 Jan 17th 9:24 pm
Bylaska
QMMM and coordinates
Started By : Zzdbl520
2 1181 Nov 21st 11:37 pm
Zzdbl520
How do I format minimum energy crossing point calculation input file?
Started By : Xkforce
0 1241 Oct 22nd 6:42 pm
Xkforce
About the QM/MM in PSPW module
Started By : Ningzhi
0 844 Sep 21st 4:49 am
Ningzhi
The "CONSTRAINT FAILURE" error in QM/MM CPMD
Started By : Luyc
0 822 Sep 21st 4:41 am
Luyc
PSPW QM/MM: Different types of QM atoms of the same element
Started By : Lujb15
0 835 Sep 20th 11:15 pm
Lujb15
IR frequency calculations
Started By : Aniruddha
1 1168 Aug 23rd 2:16 pm
Niri
Point Charges with ONIOM
Started By : Rossi
0 870 Aug 10th 7:43 am
Rossi
QM/MM TS frequency check
Started By : Laura
0 977 Jul 28th 4:55 am
Laura
QM calculation
Started By : Mohammad
0 1232 Apr 15th 8:36 pm
Mohammad

Forum >> NWChem's corner >> QMMM
Jump to page 123456Next 25Last



Who's here now Members 0 Guests 1 Bots/Crawler 1


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC