QMMM

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2508 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
parameter file question
Started By : Rhallduc
1 19 May 16th 10:39 am
Rhallduc
CDFT convergence issue (beginner)
Started By : Cong314159
0 38 May 10th 12:54 am
Cong314159
ESP constrain options
Started By : Pietroa
0 48 Apr 25th 3:09 am
Pietroa
Barostat/Isobar issue
Started By : Bb2n18
0 56 Apr 11th 3:37 am
Bb2n18
Thermostats for QM/MM calculations
Started By : Florianj
1 91 Apr 10th 7:53 am
Bb2n18
force field question with prepare command
Started By : Rhallduc
0 55 Apr 9th 7:48 am
Rhallduc
prepare structure from a NAMD production
Started By : Natdc
1 713 Feb 13th 9:58 am
Gh3orghiu
Simulating DNA QM/MM
Started By : Gh3orghiu
0 111 Feb 13th 9:55 am
Gh3orghiu
qmmm: Failed to create geometry 0
Started By : Dandelion
4 2534 Jan 10th 5:45 am
Bb2n18
Spring angle/dihedral in QM/MM calculation
Started By : Polyakoviv
0 212 Dec 2nd 12:06 pm
Polyakoviv
modify segment keyword bug
Started By : Bb2n18
0 248 Oct 29th 10:11 am
Bb2n18
ONE quantum atom moves away during prepare for a qmmm job
Started By : Pedro.deira
1 1059 Oct 29th 8:21 am
Bb2n18
SEGMENT FILE FOR SPCE WATER
Started By : Pwimalasiri
1 332 Oct 15th 4:47 am
Bb2n18
A SEGMENT FILE COULD NOT BE FOUND FOR spce
Started By : M.morrone
1 433 Oct 2nd 4:42 pm
Pwimalasiri
QM/MM IRC
Started By : Wazeer
0 258 Sep 10th 11:32 am
Wazeer
Electrostatic embedding for MD simulation
Started By : Addiw7
0 487 May 23rd 3:13 am
Addiw7
QM/MM error for protein with more than 2 chains
Started By : Cbru94
3 750 Jan 5th 2:03 am
Cbru94
Disable the generation of side links for the sequence file
Started By : Cbru94
0 513 Dec 15th 9:05 am
Cbru94
About bond-length constrained geometry optimization
Started By : Kswkoren
0 757 Nov 28th 9:55 pm
Kswkoren
Using OPLSAA FF on NWChem
Started By : Martin Floor
0 760 Jul 20th 9:26 am
Martin Floor
Simulated Annealing
Started By : Francesco Petrosino
0 926 Mar 1st 7:46 am
Francesco Petrosino
Temperature is not controllable when using Nose-Hoover in CPMD
Started By : Luyc
1 1340 Jan 17th 10:24 pm
Bylaska
QMMM and coordinates
Started By : Zzdbl520
2 1301 Nov 22nd 12:37 am
Zzdbl520
How do I format minimum energy crossing point calculation input file?
Started By : Xkforce
0 1366 Oct 22nd 7:42 pm
Xkforce
About the QM/MM in PSPW module
Started By : Ningzhi
0 941 Sep 21st 5:49 am
Ningzhi

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