QMMM

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Questions related to QM/MM calculations
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Started By : Edoapra
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Thread Title Replies Views Last Action
Where do I edit my MM force field parameters
Started By : Flamcsd
1 1966 Dec 4th 2:08 pm
Tps
large non-protein molecule qmmm or md preparation
Started By : Sacch
2 2329 Nov 29th 6:41 pm
Sacch
The excitation energy on EOM-CCSD QM/MM calculation?
Started By : Wjb0920
3 4066 Nov 13th 5:15 am
Wjb0920
Draw the QM region molecular orbital map after QM/MM optimization
Started By : Lmyiop
0 2052 Nov 8th 6:56 am
Lmyiop
Print MM optimized region?
Started By : Whoknows
1 2072 Oct 26th 7:06 am
Wjb0920
dft_inpana: non-integral # of electrons ? 0
Started By : Lmyiop
1 1920 Oct 17th 11:20 am
Marat
Can I fix an atom in QM region during QMMM simulation?
Started By : Flamcsd
1 2049 Sep 20th 3:16 pm
Huub
ga_get2eri: cannot allocate buf
Started By : Lmyiop
1 3155 Sep 14th 11:40 am
Edoapra
how to prepare QM/MM calculations from scratch
Started By : Marat
6 5680 Aug 27th 2:16 am
Hassan
QM/MM problem nga_put_common:cannot locate region:
Started By : Lmyiop
0 2998 Aug 9th 10:56 pm
Lmyiop
(Solved) (prepare task for qmmm) nwchem omits a atom
Started By : Yjleedaniel
1 2152 Jul 23rd 1:07 am
Yjleedaniel
Missing solvent in wtrst 5814
Started By : Lmyiop
1 2519 Jun 7th 12:26 pm
Marat
"NaN" or "Infinity" result from "free energy calculation"
Started By : Yjleedaniel
0 3459 May 8th 10:22 am
Yjleedaniel
geometry question
Started By : Lemonseed
2 2845 May 8th 7:02 am
Yjleedaniel
how well is QM/MM scaled?
Started By : Yangyue1209
0 2099 Apr 30th 3:38 pm
Yangyue1209
dft maxiter?
Started By : Roo464
4 4279 Apr 30th 1:13 pm
Niri
(Solved) (Optimization task) calculation doesn't proceed at certain state
Started By : Yjleedaniel
5 3298 Apr 10th 2:14 am
Dandelion
an question about QMMMM NEB Calculation
Started By : Dandelion
0 2693 Apr 10th 2:10 am
Dandelion
Implicit solvent in QM/MM
Started By : Moman
1 2799 Apr 9th 3:45 pm
Marat
Linear Dependencies
Started By : Roo464
1 3685 Apr 9th 1:41 pm
Bert
How to use QM/MM in NWchem to calculate the force field parameters?
Started By : Fantastic2012
2 3057 Mar 7th 3:09 am
Fantastic2012
How to use bsse in QM/MM?
Started By : Guest -
3 2743 Jan 11th 10:42 am
Marat
bgj_get_scf_method: error reading rtdb
Started By : Cchang
8 4221 Jan 9th 10:41 am
Guest -
what is "Bq-nuclear energy", "Bq-electron energy", and "Bq charges"
Started By : Lmyiop
1 3052 Dec 9th 12:31 pm
Marat
QM/MM geometry optimization with QM region in constrained symmetry
Started By : Guest -
3 2615 Dec 7th 10:38 am
Marat

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