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TiO2 MD simulation
Started By : Edoapra 		5 1747 Mar 16th 8:35 am
Saeed1		 QMMM
Calculation of spring constraint energy
Started By : Exbuhe 		2 543 Apr 15th 2:00 pm
Exbuhe		 Running NWChem
Input File ONIOM/QMMM
Started By : Norbertokv 		4 1952 Mar 1st 6:34 pm
Spataru		 QMMM
enjoyable simulation and time analysis
Started By : Wjb0920 		2 1602 Dec 27th 2:37 pm
PhilipaNjau		 QMMM
Double wide sampling in free energy calculation
Started By : Wjb0920 		2 1629 Dec 18th 11:37 pm
Wjb0920		 QMMM
How to understand the correspondence between practical and theoretical free energy computation?
Started By : Wjb0920 		2 2321 Nov 20th 7:22 pm
Wjb0920		 QMMM
geometry optimization output coordinates
Started By : Nsa36 		4 1101 Oct 23rd 6:06 am
Nsa36		 QMMM
How to define different basis sets for the same kind of atom in QM/MM job?
Started By : Varnon 		2 1011 Jun 20th 7:48 am
Varnon		 QMMM
QMMM NEB job died
Started By : Yangyue1209 		2 871 Jun 19th 5:14 pm
Yangyue1209		 QMMM
how to set parameters to make the path searched by NEB method converged ?
Started By : Dandelion 		1 884 Jun 19th 10:26 am
Marat		 QMMM
Mixed solvent
Started By : Khanhbinh 		1 969 Jun 19th 10:19 am
Marat		 QMMM
Missed Atoms in Fragment file
Started By : Varnon 		1 1068 Jun 19th 10:07 am
Marat		 QMMM
"Deviation too large for solvent" in NEB calculation
Started By : Cjolley 		4 2741 Mar 6th 2:11 am
Wjb0920		 QMMM
QM/MM calculation with a charge qm region
Started By : Ggcb 		2 1553 Dec 24th 6:15 am
Wjb0920		 QMMM
problem encountered when running prepare
Started By : Wxu 		8 2412 Oct 18th 8:29 pm
Marat		 Running NWChem
dft_inpana: non-integral # of electrons ? 0
Started By : Lmyiop 		1 1123 Oct 17th 11:20 am
Marat		 QMMM
Loading the initial geometry from a pdb
Started By : Jvermaas 		1 981 Oct 11th 2:49 pm
Marat		 General Topics
how to prepare QM/MM calculations from scratch
Started By : Marat 		6 2589 Aug 27th 2:16 am
Hassan		 QMMM
Missing solvent in wtrst 5814
Started By : Lmyiop 		1 1296 Jun 7th 12:26 pm
Marat		 QMMM
Restart QMMM frequency job on QM region?
Started By : Cchang 		3 1597 May 25th 1:06 pm
Marat		 QMMM
Implicit solvent in QM/MM
Started By : Moman 		1 1569 Apr 9th 3:45 pm
Marat		 QMMM
How to use bsse in QM/MM?
Started By : Guest - 		3 1504 Jan 11th 10:42 am
Marat		 QMMM
bgj_get_scf_method: error reading rtdb
Started By : Cchang 		8 2735 Jan 9th 10:41 am
Guest -		 QMMM
what is "Bq-nuclear energy", "Bq-electron energy", and "Bq charges"
Started By : Lmyiop 		1 1779 Dec 9th 12:31 pm
Marat		 QMMM
QM/MM geometry optimization with QM region in constrained symmetry
Started By : Guest - 		3 1455 Dec 7th 10:38 am
Marat		 QMMM
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