QMMM

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Questions related to QM/MM calculations
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Started By : Edoapra
0 5952 Jun 7th 3:53 pm
Edoapra
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Thread Title Replies Views Last Action
RESP
Started By : Spring
1 2461 Feb 13th 8:00 am
Tps
atom selection problem
Started By : Yangyue1209
1 2514 Feb 13th 7:49 am
Tps
.mat file generated from preparing
Started By : Dandelion
2 1899 Dec 24th 5:55 pm
Dandelion
QM/MM calculation with a charge qm region
Started By : Ggcb
2 2781 Dec 24th 5:15 am
Wjb0920
Example of QM/MM solvation free energy calculation input file fails
Started By : Lixin
1 2519 Dec 24th 5:11 am
Wjb0920
Error in 'task prepare'
Started By : Yangyue1209
1 2476 Dec 4th 1:14 pm
Tps
Where do I edit my MM force field parameters
Started By : Flamcsd
1 2049 Dec 4th 1:08 pm
Tps
large non-protein molecule qmmm or md preparation
Started By : Sacch
2 2408 Nov 29th 5:41 pm
Sacch
The excitation energy on EOM-CCSD QM/MM calculation?
Started By : Wjb0920
3 4181 Nov 13th 4:15 am
Wjb0920
Draw the QM region molecular orbital map after QM/MM optimization
Started By : Lmyiop
0 2137 Nov 8th 5:56 am
Lmyiop
Print MM optimized region?
Started By : Whoknows
1 2154 Oct 26th 6:06 am
Wjb0920
dft_inpana: non-integral # of electrons ? 0
Started By : Lmyiop
1 1948 Oct 17th 10:20 am
Marat
Can I fix an atom in QM region during QMMM simulation?
Started By : Flamcsd
1 2126 Sep 20th 2:16 pm
Huub
ga_get2eri: cannot allocate buf
Started By : Lmyiop
1 3266 Sep 14th 10:40 am
Edoapra
how to prepare QM/MM calculations from scratch
Started By : Marat
6 5866 Aug 27th 1:16 am
Hassan
QM/MM problem nga_put_common:cannot locate region:
Started By : Lmyiop
0 3088 Aug 9th 9:56 pm
Lmyiop
(Solved) (prepare task for qmmm) nwchem omits a atom
Started By : Yjleedaniel
1 2249 Jul 23rd 12:07 am
Yjleedaniel
Missing solvent in wtrst 5814
Started By : Lmyiop
1 2617 Jun 7th 11:26 am
Marat
"NaN" or "Infinity" result from "free energy calculation"
Started By : Yjleedaniel
0 3561 May 8th 9:22 am
Yjleedaniel
geometry question
Started By : Lemonseed
2 2952 May 8th 6:02 am
Yjleedaniel
how well is QM/MM scaled?
Started By : Yangyue1209
0 2176 Apr 30th 2:38 pm
Yangyue1209
dft maxiter?
Started By : Roo464
4 4430 Apr 30th 12:13 pm
Niri
(Solved) (Optimization task) calculation doesn't proceed at certain state
Started By : Yjleedaniel
5 3421 Apr 10th 1:14 am
Dandelion
an question about QMMMM NEB Calculation
Started By : Dandelion
0 2813 Apr 10th 1:10 am
Dandelion
Implicit solvent in QM/MM
Started By : Moman
1 2888 Apr 9th 2:45 pm
Marat

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