 ../
|
fortran/
|
287
(23 years ago)
by thassine:
mopac iter.f changed so that the program is not closed even if SCF convergence problems; the mopac geometry optimization is now much more resistant to crashes.
|
Makefile.OLD
|
197
(24 years ago)
by thassine:
some improvements to readpdb; it now reads multiple crd-sets present in NMR entries
|
|
Makefile.in
|
360
(23 years ago)
by thassine:
modified miniMOPAC/Makefile.in so that -O optimization is forced in the miniMOPAC directory.
|
|
README
|
349
(23 years ago)
by thassine:
some documentation fixes for miniMOPAC.
|
|
aababc.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
addfck.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
addhcr.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
addnuc.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
analyt.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
anavib.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
axis.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
block.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
bonds.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
brlzon.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
btoc.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
calpar.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
capcor.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
cdiag.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
chrge.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
cnvg.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
compfg.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
consts.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
cqden.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
datin.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
dcart.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
delmol.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
delri.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
denrot.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
densit.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
depvar.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
deri0.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
deri1.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
deri2.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
deri21.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
deri22.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
deri23.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
deritr.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
deriv.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
dernvo.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
ders.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
dfock2.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
dfpsav.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
dgemm.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
dgemv.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
dger.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
dgetf2.c
|
220
(23 years ago)
by thassine:
some mopac/mpqc conflicts fixed, and mopac intermediate files FOR005 FOR006 SHUTDOWN cleaned.
|
|
dgetrf.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
dgetri.c
|
220
(23 years ago)
by thassine:
some mopac/mpqc conflicts fixed, and mopac intermediate files FOR005 FOR006 SHUTDOWN cleaned.
|
|
diag.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
diat.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
diat2.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
diegrd.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
dielen.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
diis.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
dijkl1.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
dijkl2.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
dipind.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
dipole.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
dlaswp.c
|
220
(23 years ago)
by thassine:
some mopac/mpqc conflicts fixed, and mopac intermediate files FOR005 FOR006 SHUTDOWN cleaned.
|
|
dofs.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
dot.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
drc.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
drcout.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
dtrmm.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
dtrmv.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
dtrsm.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
dtrti2.c
|
220
(23 years ago)
by thassine:
some mopac/mpqc conflicts fixed, and mopac intermediate files FOR005 FOR006 SHUTDOWN cleaned.
|
|
dtrtri.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
dvfill.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
ef.c
|
220
(23 years ago)
by thassine:
some mopac/mpqc conflicts fixed, and mopac intermediate files FOR005 FOR006 SHUTDOWN cleaned.
|
|
enpart.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
esp.c
|
286
(23 years ago)
by thassine:
some MOPAC fortran code cleanups; unnecessary file operations removed, and output is now directed to console. now works also with redhat 7.1???
|
|
etime.c
|
213
(23 years ago)
by thassine:
some cleanups done for redhat7.1 (seems to work) and gcc3.0 (still some stl/namespace problems?).
|
|
exchng.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
fdate.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
ffhpol.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
flepo.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
fmat.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
fock1.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
fock2.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
force.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
formxy.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
forsav.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
frame.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
freqcy.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
geout.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
geoutg.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
getgeg.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
getgeo.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
getsym.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
gettxt.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
gmetry.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
gover.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
greenf.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
grid.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
h1elec.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
haddon.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
hcore.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
helect.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
hqrii.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
ijkl.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
ilaenv.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
initsv.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
interp.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
iter.c
|
287
(23 years ago)
by thassine:
mopac iter.f changed so that the program is not closed even if SCF convergence problems; the mopac geometry optimization is now much more resistant to crashes.
|
|
jcarin.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
linmin.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
local.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
locmin.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
lsame.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
makpol.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
mamult.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
matou1.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
matout.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
matpak.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
meci.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
mecid.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
mecih.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
mecip.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
minimopac.c
|
286
(23 years ago)
by thassine:
some MOPAC fortran code cleanups; unnecessary file operations removed, and output is now directed to console. now works also with redhat 7.1???
|
|
moldat.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
molval.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
mullik.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
mult.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
nllsq.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
nuchar.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
parsav.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
partxy.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
pathk.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
paths.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
perm.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
polar.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
powsav.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
powsq.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
prtdrc.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
quadr.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
react1.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
reada.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
readmo.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
refer.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
repp.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
rotat.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
rotate.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
rsp.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
search.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
second.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
setupg.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
solrot.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
swap.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
sympro.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
symtry.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
symtrz.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
thermo.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
timer.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
timout.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
update.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
upsurf.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
vecprt.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
writmo.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
wrtkey.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
wrttxt.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
xerbla.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
|
xyzint.c
|
176
(24 years ago)
by thassine:
added miniMOPAC and QM geometry optimization.
|
