QMMM

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
ET coupling determiniation, help wanted
0 682 Sep 19th 10:04 am
Transport material
parameter file question
2 708 Aug 18th 5:08 pm
Max
Restart QMMM frequency job on QM region?
4 3259 Jul 1st 6:51 pm
Rhallduc
CDFT convergence issue (beginner)
0 637 May 10th 12:54 am
Cong314159
ESP constrain options
0 599 Apr 25th 3:09 am
Pietroa
Barostat/Isobar issue
0 640 Apr 11th 3:37 am
Bb2n18
Thermostats for QM/MM calculations
1 638 Apr 10th 7:53 am
Bb2n18
force field question with prepare command
0 571 Apr 9th 7:48 am
Rhallduc
prepare structure from a NAMD production
1 1326 Feb 13th 9:58 am
Gh3orghiu
Simulating DNA QM/MM
0 694 Feb 13th 9:55 am
Gh3orghiu
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

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