QMMM

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Questions related to QM/MM calculations
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Started By : Edoapra
0 4230 Jun 7th 3:53 pm
Edoapra
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Thread Title Replies Views Last Action
QMMM job not copying to .trj file
Started By : Dylanah
0 90 Nov 13th 11:24 am
Dylanah
QMMM missing coordinates problem
Started By : Tayler tsai
0 81 Nov 5th 11:58 pm
Tayler tsai
Prepare and multiple segments in QM region
Started By : Kristina.woods
0 205 Oct 18th 3:55 am
Kristina.woods
ET coupling determiniation, help wanted
Started By : Transport material
0 277 Sep 19th 9:04 am
Transport material
parameter file question
Started By : Rhallduc
2 290 Aug 18th 4:08 pm
Max
Restart QMMM frequency job on QM region?
Started By : Cchang
4 2858 Jul 1st 5:51 pm
Rhallduc
CDFT convergence issue (beginner)
Started By : Cong314159
0 285 May 9th 11:54 pm
Cong314159
ESP constrain options
Started By : Pietroa
0 283 Apr 25th 2:09 am
Pietroa
Barostat/Isobar issue
Started By : Bb2n18
0 280 Apr 11th 2:37 am
Bb2n18
Thermostats for QM/MM calculations
Started By : Florianj
1 317 Apr 10th 6:53 am
Bb2n18
force field question with prepare command
Started By : Rhallduc
0 264 Apr 9th 6:48 am
Rhallduc
prepare structure from a NAMD production
Started By : Natdc
1 978 Feb 13th 8:58 am
Gh3orghiu
Simulating DNA QM/MM
Started By : Gh3orghiu
0 337 Feb 13th 8:55 am
Gh3orghiu
qmmm: Failed to create geometry 0
Started By : Dandelion
4 2775 Jan 10th 4:45 am
Bb2n18
Spring angle/dihedral in QM/MM calculation
Started By : Polyakoviv
0 414 Dec 2nd 11:06 am
Polyakoviv
modify segment keyword bug
Started By : Bb2n18
0 465 Oct 29th 9:11 am
Bb2n18
ONE quantum atom moves away during prepare for a qmmm job
Started By : Pedro.deira
1 1285 Oct 29th 7:21 am
Bb2n18
SEGMENT FILE FOR SPCE WATER
Started By : Pwimalasiri
1 600 Oct 15th 3:47 am
Bb2n18
A SEGMENT FILE COULD NOT BE FOUND FOR spce
Started By : M.morrone
1 639 Oct 2nd 3:42 pm
Pwimalasiri
QM/MM IRC
Started By : Wazeer
0 479 Sep 10th 10:32 am
Wazeer
Electrostatic embedding for MD simulation
Started By : Addiw7
0 701 May 23rd 2:13 am
Addiw7
QM/MM error for protein with more than 2 chains
Started By : Cbru94
3 1021 Jan 5th 1:03 am
Cbru94
Disable the generation of side links for the sequence file
Started By : Cbru94
0 708 Dec 15th 8:05 am
Cbru94
About bond-length constrained geometry optimization
Started By : Kswkoren
0 1339 Nov 28th 8:55 pm
Kswkoren
Using OPLSAA FF on NWChem
Started By : Martin Floor
0 994 Jul 20th 8:26 am
Martin Floor

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