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Displaying 25 results for: Marat Posts
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Thread Title Replies Views Last Action Forum
Restart QMMM frequency job on QM region?
Started By : Cchang
4 2950 Jul 1st 5:51 pm
Rhallduc
QMMM
TiO2 MD simulation
Started By : Edoapra
5 4619 Apr 23rd 10:36 am
Edoapra
QMMM
Calculation of spring constraint energy
Started By : Exbuhe
2 1414 Apr 15th 1:00 pm
Exbuhe
Running NWChem
Input File ONIOM/QMMM
Started By : Norbertokv
4 3733 Mar 1st 5:34 pm
Spataru
QMMM
enjoyable simulation and time analysis
Started By : Wjb0920
2 2672 Dec 27th 1:37 pm
PhilipaNjau
QMMM
Double wide sampling in free energy calculation
Started By : Wjb0920
2 2817 Dec 18th 10:37 pm
Wjb0920
QMMM
How to understand the correspondence between practical and theoretical free energy computation?
Started By : Wjb0920
2 5288 Nov 20th 6:22 pm
Wjb0920
QMMM
geometry optimization output coordinates
Started By : Nsa36
4 4154 Oct 23rd 5:06 am
Nsa36
QMMM
How to define different basis sets for the same kind of atom in QM/MM job?
Started By : Varnon
2 2204 Jun 20th 6:48 am
Varnon
QMMM
QMMM NEB job died
Started By : Yangyue1209
2 2071 Jun 19th 4:14 pm
Yangyue1209
QMMM
how to set parameters to make the path searched by NEB method converged ?
Started By : Dandelion
1 2174 Jun 19th 9:26 am
Marat
QMMM
Mixed solvent
Started By : Khanhbinh
1 2182 Jun 19th 9:19 am
Marat
QMMM
Missed Atoms in Fragment file
Started By : Varnon
1 2325 Jun 19th 9:07 am
Marat
QMMM
"Deviation too large for solvent" in NEB calculation
Started By : Cjolley
4 4661 Mar 6th 1:11 am
Wjb0920
QMMM
QM/MM calculation with a charge qm region
Started By : Ggcb
2 2790 Dec 24th 5:15 am
Wjb0920
QMMM
problem encountered when running prepare
Started By : Wxu
8 4017 Oct 18th 7:29 pm
Marat
Running NWChem
dft_inpana: non-integral # of electrons ? 0
Started By : Lmyiop
1 1953 Oct 17th 10:20 am
Marat
QMMM
Loading the initial geometry from a pdb
Started By : Jvermaas
1 2522 Oct 11th 1:49 pm
Marat
General Topics
how to prepare QM/MM calculations from scratch
Started By : Marat
6 5875 Aug 27th 1:16 am
Hassan
QMMM
Missing solvent in wtrst 5814
Started By : Lmyiop
1 2623 Jun 7th 11:26 am
Marat
QMMM
Implicit solvent in QM/MM
Started By : Moman
1 2895 Apr 9th 2:45 pm
Marat
QMMM
How to use bsse in QM/MM?
Started By : Guest -
3 2848 Jan 11th 9:42 am
Marat
QMMM
bgj_get_scf_method: error reading rtdb
Started By : Cchang
8 4357 Jan 9th 9:41 am
Guest -
QMMM
what is "Bq-nuclear energy", "Bq-electron energy", and "Bq charges"
Started By : Lmyiop
1 3157 Dec 9th 11:31 am
Marat
QMMM
QM/MM geometry optimization with QM region in constrained symmetry
Started By : Guest -
3 2705 Dec 7th 9:38 am
Marat
QMMM
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