| Thread Title |
Replies |
Views |
Last Action |
CGenFF and NWCHEM
|
1 |
78 |
Jul 13th 10:32 am
Edoapra |
nwchem qmmm example6 fails
|
0 |
869 |
Jan 8th 9:19 pm
Douraku |
Restart for a QMMM calculation? Is it possible?
|
0 |
370 |
Dec 30th 1:21 am
Kristina.woods |
Error in number of solute fractions?
|
1 |
615 |
Nov 29th 8:22 pm
Kristina.woods |
QMMM job not copying to .trj file
|
0 |
537 |
Nov 13th 12:24 pm
Dylanah |
QMMM missing coordinates problem
|
0 |
381 |
Nov 6th 12:58 am
Tayler tsai |
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 |