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How to visualize the trjactory generated by NWChem
Started By : Wjb0920
6 4782 Jan 4th 10:51 pm
Nfrik
Running NWChem
Double wide sampling in free energy calculation
Started By : Wjb0920
2 2688 Dec 18th 11:37 pm
Wjb0920
QMMM
Deviation too large for solvent
Started By : Tpirojsi
5 2941 Dec 4th 3:13 pm
Tpirojsi
QMMM
"0: Deviation too large for solvent ..." in free energy calculation
Started By : Dandelion
4 3843 Nov 26th 1:51 am
Wjb0920
QMMM
How to understand the correspondence between practical and theoretical free energy computation?
Started By : Wjb0920
2 5157 Nov 20th 7:22 pm
Wjb0920
QMMM
Free Energy Calculation Output
Started By : Tpirojsi
1 2125 Nov 15th 1:22 am
Wjb0920
QMMM
Free Energy Calculation Error
Started By : Tpirojsi
2 2221 Nov 15th 12:02 am
Wjb0920
QMMM
Periodic boundary conditions (PBC) in QM/M or ONIOM
Started By : Morteza
1 3270 Nov 14th 11:36 pm
Wjb0920
QMMM
"Deviation too large for solvent" in NEB calculation
Started By : Cjolley
4 4395 Mar 6th 2:11 am
Wjb0920
QMMM
explain the modify directive
Started By : Wjb0920
1 1702 Feb 21st 10:38 pm
Wjb0920
QMMM
Torque
Started By : Wjb0920
5 2427 Feb 9th 7:12 pm
Wjb0920
Compiling NWChem
ggg
Started By : Wjb0920
5 2282 Feb 4th 8:40 pm
Wjb0920
Compiling NWChem
QM/MM calculation with a charge qm region
Started By : Ggcb
2 2657 Dec 24th 6:15 am
Wjb0920
QMMM
Example of QM/MM solvation free energy calculation input file fails
Started By : Lixin
1 2396 Dec 24th 6:11 am
Wjb0920
QMMM
The excitation energy on EOM-CCSD QM/MM calculation?
Started By : Wjb0920
3 4001 Nov 13th 5:15 am
Wjb0920
QMMM
Print MM optimized region?
Started By : Whoknows
1 2034 Oct 26th 7:06 am
Wjb0920
QMMM
Error in NWChem Analysis Module
Started By : Wjb0920
2 2073 Oct 23rd 6:38 pm
Wjb0920
Running NWChem
NAN occurred in NWchem example simulation
Started By : Wjb0920
2 1733 Oct 23rd 6:37 pm
Wjb0920
Running NWChem
TIP3P water model in MD
Started By : Omen
2 4181 Sep 12th 3:36 pm
Tps
Running NWChem
how to prepare QM/MM calculations from scratch
Started By : Marat
6 5601 Aug 27th 2:16 am
Hassan
QMMM

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