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solvation energy
by
NYUchem
1
59
08/31/10
01:39 PM
by
Kenno
keyword "charge" in qm/mm
by
mariangela
4
105
08/23/10
03:38 PM
by
mariangela
Energy discontinuities when QM region reimages
by
bkradak
3
120
07/22/10
03:26 PM
by
rmv
Groups and the QM Region
by
Milla
1
120
07/22/10
01:39 PM
by
bkradak
QMVDW and link atoms using sccdftb
by
bresciano
0
213
04/14/10
10:06 AM
by
bresciano
error message in QM/MM simulation
by
wangru
1
182
04/10/10
02:21 PM
by
rmv
QM/MM FEP
by
Srijay
1
787
04/06/10
03:35 PM
by
bkradak
error with "SCCDFTB" Unrecognized
by
chenlin
5
238
04/03/10
03:20 PM
by
lennart
MCSCF problem with CHARMM/GAMESS-UK
by
rohrdr
0
223
03/10/10
03:03 AM
by
rohrdr
geometry optimization with GAMESS doesn't converge
by
rohrdr
1
287
03/10/10
02:59 AM
by
rohrdr
qchem/charmm test (alanine_qchem.inp)
by
Cass
2
489
01/08/10
03:16 PM
by
Kenno
QM/MM
by
chenlin
0
261
12/21/09
04:42 AM
by
chenlin
QM/MM simulation
by
chenlin
1
361
12/11/09
10:38 AM
by
lennart
gamess(US)/charmm: B3LYP energy is 0.00
by
eagle
4
643
11/13/09
12:36 AM
by
QPei
sccdftb - can not read the parameters
by
mbn7836
0
255
11/04/09
04:37 AM
by
mbn7836
Atom type name does not match mass
by
Ming
1
475
09/10/09
03:19 AM
by
romarine
qm/mm dynamics propagation
by
ringo
0
339
08/25/09
04:20 PM
by
ringo
QM/MM volume contraction
by
shane
5
1042
08/04/09
02:01 PM
by
shane
How to get parameters (such as DD) of Ca for AM1
by
mammoth
3
745
07/24/09
09:30 AM
by
mammoth
MNDO97 + S(mooth) COSMO
by
bkradak
0
278
07/20/09
01:46 PM
by
bkradak
SCCDFTB in parallel
by
romarine
1
536
07/17/09
07:16 AM
by
romarine
Problem with SCCDFTB QM/MM Ewald
by
justin_spiriti
1
514
06/25/09
06:46 PM
by
justin_spiriti
QM/MM
by
kamberaj
1
907
06/20/09
09:01 PM
by
justin_spiriti
SCCDFTB maxiter
by
eagle
1
911
06/20/09
08:24 PM
by
justin_spiriti
problem with umbrella sampling (using sccdftb/MM)
by
JoseAn
1
535
06/20/09
08:17 PM
by
justin_spiriti
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