QMMM

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Thread Title	Replies	Views	Last Action
Prepare and multiple segments in QM region	0	535	Oct 18th 4:55 am Kristina.woods
ET coupling determiniation, help wanted	0	682	Sep 19th 10:04 am Transport material
parameter file question	2	708	Aug 18th 5:08 pm Max
Restart QMMM frequency job on QM region?	4	3259	Jul 1st 6:51 pm Rhallduc
CDFT convergence issue (beginner)	0	637	May 10th 12:54 am Cong314159
ESP constrain options	0	599	Apr 25th 3:09 am Pietroa
Barostat/Isobar issue	0	640	Apr 11th 3:37 am Bb2n18
Thermostats for QM/MM calculations	1	638	Apr 10th 7:53 am Bb2n18
force field question with prepare command	0	571	Apr 9th 7:48 am Rhallduc
prepare structure from a NAMD production	1	1326	Feb 13th 9:58 am Gh3orghiu
Simulating DNA QM/MM	0	694	Feb 13th 9:55 am Gh3orghiu
qmmm: Failed to create geometry 0	4	3128	Jan 10th 5:45 am Bb2n18
Spring angle/dihedral in QM/MM calculation	0	772	Dec 2nd 12:06 pm Polyakoviv
modify segment keyword bug	0	759	Oct 29th 10:11 am Bb2n18
ONE quantum atom moves away during prepare for a qmmm job	1	1599	Oct 29th 8:21 am Bb2n18
SEGMENT FILE FOR SPCE WATER	1	1121	Oct 15th 4:47 am Bb2n18
A SEGMENT FILE COULD NOT BE FOUND FOR spce	1	976	Oct 2nd 4:42 pm Pwimalasiri
QM/MM IRC	0	822	Sep 10th 11:32 am Wazeer
Electrostatic embedding for MD simulation	0	1026	May 23rd 3:13 am Addiw7
QM/MM error for protein with more than 2 chains	3	1500	Jan 5th 2:03 am Cbru94
Disable the generation of side links for the sequence file	0	943	Dec 15th 9:05 am Cbru94
About bond-length constrained geometry optimization	0	2048	Nov 28th 9:55 pm Kswkoren
Using OPLSAA FF on NWChem	0	1274	Jul 20th 9:26 am Martin Floor
Simulated Annealing	0	1364	Mar 1st 7:46 am Francesco Petrosino
Temperature is not controllable when using Nose-Hoover in CPMD	1	1845	Jan 17th 10:24 pm Bylaska

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