QMMM

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Started By : Edoapra
0 3223 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
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Thread Title Replies Views Last Action
ET coupling determiniation, help wanted
Started By : Transport material
0 199 Sep 19th 10:04 am
Transport material
parameter file question
Started By : Rhallduc
2 230 Aug 18th 5:08 pm
Max
Restart QMMM frequency job on QM region?
Started By : Cchang
4 2796 Jul 1st 6:51 pm
Rhallduc
CDFT convergence issue (beginner)
Started By : Cong314159
0 225 May 10th 12:54 am
Cong314159
ESP constrain options
Started By : Pietroa
0 220 Apr 25th 3:09 am
Pietroa
Barostat/Isobar issue
Started By : Bb2n18
0 224 Apr 11th 3:37 am
Bb2n18
Thermostats for QM/MM calculations
Started By : Florianj
1 259 Apr 10th 7:53 am
Bb2n18
force field question with prepare command
Started By : Rhallduc
0 208 Apr 9th 7:48 am
Rhallduc
prepare structure from a NAMD production
Started By : Natdc
1 914 Feb 13th 9:58 am
Gh3orghiu
Simulating DNA QM/MM
Started By : Gh3orghiu
0 273 Feb 13th 9:55 am
Gh3orghiu
qmmm: Failed to create geometry 0
Started By : Dandelion
4 2721 Jan 10th 5:45 am
Bb2n18
Spring angle/dihedral in QM/MM calculation
Started By : Polyakoviv
0 370 Dec 2nd 12:06 pm
Polyakoviv
modify segment keyword bug
Started By : Bb2n18
0 414 Oct 29th 10:11 am
Bb2n18
ONE quantum atom moves away during prepare for a qmmm job
Started By : Pedro.deira
1 1238 Oct 29th 8:21 am
Bb2n18
SEGMENT FILE FOR SPCE WATER
Started By : Pwimalasiri
1 530 Oct 15th 4:47 am
Bb2n18
A SEGMENT FILE COULD NOT BE FOUND FOR spce
Started By : M.morrone
1 590 Oct 2nd 4:42 pm
Pwimalasiri
QM/MM IRC
Started By : Wazeer
0 417 Sep 10th 11:32 am
Wazeer
Electrostatic embedding for MD simulation
Started By : Addiw7
0 650 May 23rd 3:13 am
Addiw7
QM/MM error for protein with more than 2 chains
Started By : Cbru94
3 941 Jan 5th 2:03 am
Cbru94
Disable the generation of side links for the sequence file
Started By : Cbru94
0 660 Dec 15th 9:05 am
Cbru94
About bond-length constrained geometry optimization
Started By : Kswkoren
0 1234 Nov 28th 9:55 pm
Kswkoren
Using OPLSAA FF on NWChem
Started By : Martin Floor
0 937 Jul 20th 9:26 am
Martin Floor
Simulated Annealing
Started By : Francesco Petrosino
0 1094 Mar 1st 7:46 am
Francesco Petrosino
Temperature is not controllable when using Nose-Hoover in CPMD
Started By : Luyc
1 1523 Jan 17th 10:24 pm
Bylaska
QMMM and coordinates
Started By : Zzdbl520
2 1459 Nov 22nd 12:37 am
Zzdbl520

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