QMMM

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
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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
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
QMMM and coordinates
2 1747 Nov 22nd 12:37 am
Zzdbl520
How do I format minimum energy crossing point calculation input file?
0 1841 Oct 22nd 7:42 pm
Xkforce
About the QM/MM in PSPW module
0 1364 Sep 21st 5:49 am
Ningzhi
The "CONSTRAINT FAILURE" error in QM/MM CPMD
0 1313 Sep 21st 5:41 am
Luyc
PSPW QM/MM: Different types of QM atoms of the same element
0 1287 Sep 21st 12:15 am
Lujb15
IR frequency calculations
1 2045 Aug 23rd 3:16 pm
Niri

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