QMMM


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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?
 0 280 Dec 30th 1:21 am
Kristina.woods
Error in number of solute fractions?
 1 513 Nov 29th 8:22 pm
Kristina.woods
QMMM job not copying to .trj file
 0 429 Nov 13th 12:24 pm
Dylanah
QMMM missing coordinates problem
 0 271 Nov 6th 12:58 am
Tayler tsai
Prepare and multiple segments in QM region
 0 451 Oct 18th 4:55 am
Kristina.woods
ET coupling determiniation, help wanted
 0 557 Sep 19th 10:04 am
Transport material
parameter file question
 2 602 Aug 18th 5:08 pm
Max
Restart QMMM frequency job on QM region?
 4 3142 Jul 1st 6:51 pm
Rhallduc
CDFT convergence issue (beginner)
 0 556 May 10th 12:54 am
Cong314159
ESP constrain options
 0 505 Apr 25th 3:09 am
Pietroa
Barostat/Isobar issue
 0 540 Apr 11th 3:37 am
Bb2n18
Thermostats for QM/MM calculations
 1 547 Apr 10th 7:53 am
Bb2n18
force field question with prepare command
 0 490 Apr 9th 7:48 am
Rhallduc
prepare structure from a NAMD production
 1 1237 Feb 13th 9:58 am
Gh3orghiu
Simulating DNA QM/MM
 0 595 Feb 13th 9:55 am
Gh3orghiu
qmmm: Failed to create geometry 0
 4 3038 Jan 10th 5:45 am
Bb2n18
Spring angle/dihedral in QM/MM calculation
 0 682 Dec 2nd 12:06 pm
Polyakoviv
modify segment keyword bug
 0 691 Oct 29th 10:11 am
Bb2n18
ONE quantum atom moves away during prepare for a qmmm job
 1 1516 Oct 29th 8:21 am
Bb2n18
SEGMENT FILE FOR SPCE WATER
 1 973 Oct 15th 4:47 am
Bb2n18
A SEGMENT FILE COULD NOT BE FOUND FOR spce
 1 889 Oct 2nd 4:42 pm
Pwimalasiri
QM/MM IRC
 0 715 Sep 10th 11:32 am
Wazeer
Electrostatic embedding for MD simulation
 0 930 May 23rd 3:13 am
Addiw7
QM/MM error for protein with more than 2 chains
 3 1374 Jan 5th 2:03 am
Cbru94

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