QMMM


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0 9997 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
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Edoapra

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Thread Title Replies Views Last Action
nwchem qmmm example6 fails
0 614 Jan 8th 9:19 pm
Douraku
Restart for a QMMM calculation? Is it possible?
0 281 Dec 30th 1:21 am
Kristina.woods
Error in number of solute fractions?
1 514 Nov 29th 8:22 pm
Kristina.woods
QMMM job not copying to .trj file
0 430 Nov 13th 12:24 pm
Dylanah
QMMM missing coordinates problem
0 273 Nov 6th 12:58 am
Tayler tsai
Prepare and multiple segments in QM region
0 452 Oct 18th 4:55 am
Kristina.woods
ET coupling determiniation, help wanted
0 558 Sep 19th 10:04 am
Transport material
parameter file question
2 603 Aug 18th 5:08 pm
Max
Restart QMMM frequency job on QM region?
4 3143 Jul 1st 6:51 pm
Rhallduc
CDFT convergence issue (beginner)
0 557 May 10th 12:54 am
Cong314159
ESP constrain options
0 507 Apr 25th 3:09 am
Pietroa
Barostat/Isobar issue
0 541 Apr 11th 3:37 am
Bb2n18
Thermostats for QM/MM calculations
1 548 Apr 10th 7:53 am
Bb2n18
force field question with prepare command
0 492 Apr 9th 7:48 am
Rhallduc
prepare structure from a NAMD production
1 1238 Feb 13th 9:58 am
Gh3orghiu
Simulating DNA QM/MM
0 597 Feb 13th 9:55 am
Gh3orghiu
qmmm: Failed to create geometry 0
4 3039 Jan 10th 5:45 am
Bb2n18
Spring angle/dihedral in QM/MM calculation
0 683 Dec 2nd 12:06 pm
Polyakoviv
modify segment keyword bug
0 692 Oct 29th 10:11 am
Bb2n18
ONE quantum atom moves away during prepare for a qmmm job
1 1518 Oct 29th 8:21 am
Bb2n18
SEGMENT FILE FOR SPCE WATER
1 974 Oct 15th 4:47 am
Bb2n18
A SEGMENT FILE COULD NOT BE FOUND FOR spce
1 890 Oct 2nd 4:42 pm
Pwimalasiri
QM/MM IRC
0 717 Sep 10th 11:32 am
Wazeer
Electrostatic embedding for MD simulation
0 931 May 23rd 3:13 am
Addiw7
QM/MM error for protein with more than 2 chains
3 1375 Jan 5th 2:03 am
Cbru94

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