QMMM

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Questions related to QM/MM calculations
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Started By : Edoapra
0 8122 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
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0 10376 Dec 14th 2:51 pm
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Thread Title Replies Views Last Action
nwchem qmmm example6 fails
Started By : Douraku
0 497 Jan 8th 9:19 pm
Douraku
Restart for a QMMM calculation? Is it possible?
Started By : Kristina.woods
0 194 Dec 30th 1:21 am
Kristina.woods
Error in number of solute fractions?
Started By : Kristina.woods
1 440 Nov 29th 8:22 pm
Kristina.woods
QMMM job not copying to .trj file
Started By : Dylanah
0 343 Nov 13th 12:24 pm
Dylanah
QMMM missing coordinates problem
Started By : Tayler tsai
0 196 Nov 6th 12:58 am
Tayler tsai
Prepare and multiple segments in QM region
Started By : Kristina.woods
0 384 Oct 18th 4:55 am
Kristina.woods
ET coupling determiniation, help wanted
Started By : Transport material
0 478 Sep 19th 10:04 am
Transport material
parameter file question
Started By : Rhallduc
2 493 Aug 18th 5:08 pm
Max
Restart QMMM frequency job on QM region?
Started By : Cchang
4 3049 Jul 1st 6:51 pm
Rhallduc
CDFT convergence issue (beginner)
Started By : Cong314159
0 469 May 10th 12:54 am
Cong314159
ESP constrain options
Started By : Pietroa
0 424 Apr 25th 3:09 am
Pietroa
Barostat/Isobar issue
Started By : Bb2n18
0 448 Apr 11th 3:37 am
Bb2n18
Thermostats for QM/MM calculations
Started By : Florianj
1 465 Apr 10th 7:53 am
Bb2n18
force field question with prepare command
Started By : Rhallduc
0 414 Apr 9th 7:48 am
Rhallduc
prepare structure from a NAMD production
Started By : Natdc
1 1146 Feb 13th 9:58 am
Gh3orghiu
Simulating DNA QM/MM
Started By : Gh3orghiu
0 492 Feb 13th 9:55 am
Gh3orghiu
qmmm: Failed to create geometry 0
Started By : Dandelion
4 2952 Jan 10th 5:45 am
Bb2n18
Spring angle/dihedral in QM/MM calculation
Started By : Polyakoviv
0 596 Dec 2nd 12:06 pm
Polyakoviv
modify segment keyword bug
Started By : Bb2n18
0 614 Oct 29th 10:11 am
Bb2n18
ONE quantum atom moves away during prepare for a qmmm job
Started By : Pedro.deira
1 1436 Oct 29th 8:21 am
Bb2n18
SEGMENT FILE FOR SPCE WATER
Started By : Pwimalasiri
1 815 Oct 15th 4:47 am
Bb2n18
A SEGMENT FILE COULD NOT BE FOUND FOR spce
Started By : M.morrone
1 794 Oct 2nd 4:42 pm
Pwimalasiri
QM/MM IRC
Started By : Wazeer
0 624 Sep 10th 11:32 am
Wazeer
Electrostatic embedding for MD simulation
Started By : Addiw7
0 849 May 23rd 3:13 am
Addiw7
QM/MM error for protein with more than 2 chains
Started By : Cbru94
3 1255 Jan 5th 2:03 am
Cbru94

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