Redundant RAFO in $FMO group causes error if no bonds are cut.

[andersx]

As title says. E.g. if you use Fragit to fragment a water cluster, and therefore no bonds are cut, the "RAFO(1)=1,1,1" line is still in the $FMO group, which in turn confuses GAMESS and yields the following message:

"FMO/AFO requires some orbital localisation in $CONTRL LOCAL."

Thank you for making fragit! It is an awesome tool!

[andersx]

The following input should produce the error:

fragit --use-config myconf.ini minimum.xyz

with the following input minimim.xyz

18

O         -2.3460000000    -0.5959444444    -1.0982777778
H         -1.4260000000    -0.7659444444    -0.8402777778
C         -3.1590000000    -1.1199444444    -0.0712777778
H         -4.1940000000    -0.9179444444    -0.3352777778
H         -3.0450000000    -2.2009444444     0.0427222222
H         -2.9620000000    -0.6539444444     0.8987222222
C         -0.1640000000     1.5240555556     0.3657222222
H          0.3430000000     2.4860555556     0.3307222222
H         -0.5740000000     1.3780555556     1.3637222222
H         -0.9930000000     1.5150555556    -0.3352777778
C          0.7520000000     0.3690555556     0.0497222222
O          0.3280000000    -0.7509444444    -0.2352777778
N          2.0780000000     0.6310555556     0.1097222222
H          2.3760000000     1.5410555556     0.4067222222
C          3.0610000000    -0.4089444444    -0.1132777778
H          2.7040000000    -1.0599444444    -0.9052777778
H          4.0010000000     0.0440555556    -0.4122777778
H          3.2200000000    -1.0139444444     0.7787222222

[andersx]

Temporary fix is just to comment the RAFO line out :dancers:

[cstein]

Could you also please supply myconf.ini? :)

Much appreciated!

[andersx]

myconf.ini

[mergepatterns]
glycine =

[fragmentation]
chargemodel = MMFF94
combinefragments =
writer = GAMESS-FMO
groupcount = 1
maxfragsize = 100

[explicitfragmentpairs]
pairs =

[mfcc]
order = 0

[fragmentpatterns]
a-d-pyranose = [$(C1C(CO)OC(O)C(O)C1(O))][$(OC1C(O)C(O)CC(CO)O1)]
peptide = [$(CN)][$(C(=O)NCC(=O))]
dnabackbone = [$(CCOP)][$(CC1OCCC1)]

[qmmm]
includecovalent = False
includeallwithin = 0.0
hbonddistancemin = 2.5
hbondangle = 110.0
hbonddistancemax = 3.9
includehbondacceptors = False
includehbonddonors = False

[protectpatterns]
nterminal = [$([NH2]),$([NH3])]CC(=O)[$(NCC=O)]

[explicitprotectatoms]
atomids =

[output]
freezebackbone = False
verbose = True
useatomnames = False
buffer = 0.0
writejmol = False
boundaries =
writepymol = True
centralfragment = 0
active = 0.0