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How to visualize the trjactory generated by NWChem
Started By : Wjb0920
6 5019 Jan 4th 9:51 pm
Nfrik
Running NWChem
Double wide sampling in free energy calculation
Started By : Wjb0920
2 2817 Dec 18th 10:37 pm
Wjb0920
QMMM
Deviation too large for solvent
Started By : Tpirojsi
5 3138 Dec 4th 2:13 pm
Tpirojsi
QMMM
"0: Deviation too large for solvent ..." in free energy calculation
Started By : Dandelion
4 4117 Nov 26th 12:51 am
Wjb0920
QMMM
How to understand the correspondence between practical and theoretical free energy computation?
Started By : Wjb0920
2 5289 Nov 20th 6:22 pm
Wjb0920
QMMM
Free Energy Calculation Output
Started By : Tpirojsi
1 2309 Nov 15th 12:22 am
Wjb0920
QMMM
Free Energy Calculation Error
Started By : Tpirojsi
2 2368 Nov 14th 11:02 pm
Wjb0920
QMMM
Periodic boundary conditions (PBC) in QM/M or ONIOM
Started By : Morteza
1 3475 Nov 14th 10:36 pm
Wjb0920
QMMM
"Deviation too large for solvent" in NEB calculation
Started By : Cjolley
4 4661 Mar 6th 1:11 am
Wjb0920
QMMM
explain the modify directive
Started By : Wjb0920
1 1834 Feb 21st 9:38 pm
Wjb0920
QMMM
Torque
Started By : Wjb0920
5 2502 Feb 9th 6:12 pm
Wjb0920
Compiling NWChem
ggg
Started By : Wjb0920
5 2372 Feb 4th 7:40 pm
Wjb0920
Compiling NWChem
QM/MM calculation with a charge qm region
Started By : Ggcb
2 2790 Dec 24th 5:15 am
Wjb0920
QMMM
Example of QM/MM solvation free energy calculation input file fails
Started By : Lixin
1 2526 Dec 24th 5:11 am
Wjb0920
QMMM
The excitation energy on EOM-CCSD QM/MM calculation?
Started By : Wjb0920
3 4189 Nov 13th 4:15 am
Wjb0920
QMMM
Print MM optimized region?
Started By : Whoknows
1 2160 Oct 26th 6:06 am
Wjb0920
QMMM
Error in NWChem Analysis Module
Started By : Wjb0920
2 2141 Oct 23rd 5:38 pm
Wjb0920
Running NWChem
NAN occurred in NWchem example simulation
Started By : Wjb0920
2 1793 Oct 23rd 5:37 pm
Wjb0920
Running NWChem
TIP3P water model in MD
Started By : Omen
2 4325 Sep 12th 2:36 pm
Tps
Running NWChem
how to prepare QM/MM calculations from scratch
Started By : Marat
6 5875 Aug 27th 1:16 am
Hassan
QMMM

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