QMMM
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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
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Jun 7th 4:53 pm
Edoapra
Locked Sticky:
NWChem 7.0.0 available for dowload
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Dec 14th 2:51 pm
Edoapra
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nwchem qmmm example6 fails
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610
Jan 8th 9:19 pm
Douraku
Restart for a QMMM calculation? Is it possible?
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279
Dec 30th 1:21 am
Kristina.woods
Error in number of solute fractions?
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512
Nov 29th 8:22 pm
Kristina.woods
QMMM job not copying to .trj file
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427
Nov 13th 12:24 pm
Dylanah
QMMM missing coordinates problem
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269
Nov 6th 12:58 am
Tayler tsai
Prepare and multiple segments in QM region
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448
Oct 18th 4:55 am
Kristina.woods
ET coupling determiniation, help wanted
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556
Sep 19th 10:04 am
Transport material
parameter file question
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600
Aug 18th 5:08 pm
Max
Restart QMMM frequency job on QM region?
4
3140
Jul 1st 6:51 pm
Rhallduc
CDFT convergence issue (beginner)
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555
May 10th 12:54 am
Cong314159
ESP constrain options
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504
Apr 25th 3:09 am
Pietroa
Barostat/Isobar issue
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539
Apr 11th 3:37 am
Bb2n18
Thermostats for QM/MM calculations
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545
Apr 10th 7:53 am
Bb2n18
force field question with prepare command
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488
Apr 9th 7:48 am
Rhallduc
prepare structure from a NAMD production
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1234
Feb 13th 9:58 am
Gh3orghiu
Simulating DNA QM/MM
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593
Feb 13th 9:55 am
Gh3orghiu
qmmm: Failed to create geometry 0
4
3036
Jan 10th 5:45 am
Bb2n18
Spring angle/dihedral in QM/MM calculation
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680
Dec 2nd 12:06 pm
Polyakoviv
modify segment keyword bug
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689
Oct 29th 10:11 am
Bb2n18
ONE quantum atom moves away during prepare for a qmmm job
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1514
Oct 29th 8:21 am
Bb2n18
SEGMENT FILE FOR SPCE WATER
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971
Oct 15th 4:47 am
Bb2n18
A SEGMENT FILE COULD NOT BE FOUND FOR spce
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887
Oct 2nd 4:42 pm
Pwimalasiri
QM/MM IRC
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713
Sep 10th 11:32 am
Wazeer
Electrostatic embedding for MD simulation
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928
May 23rd 3:13 am
Addiw7
QM/MM error for protein with more than 2 chains
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1373
Jan 5th 2:03 am
Cbru94
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