ffparam
Contents:
About FFParam-GUI
Installation
FFParam-GUI overiew
Workflow
Frequently Asked Questions
Workflow for FFPSimul
ffparam
Index
Index
A
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C
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D
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E
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F
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G
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H
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I
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L
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M
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N
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O
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P
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Q
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R
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S
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T
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U
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W
A
accepteddata (ffparam.ffpcore.MMWriter.CharmmWriter attribute)
anycoortocrd() (ffparam.Windowsaction.Winact method)
appendlsfitpar() (ffparam.Windowsaction.Winact method)
atomicnr() (ffparam.ffpcore.ffp_rdkit.RDMol static method)
C
cartzmattocart() (ffparam.ffpcore.moleculereader.Molecule static method)
charmmaddibot() (in module ffparam.ffpcore.mmfileio)
charmmadditop() (in module ffparam.ffpcore.mmfileio)
charmmdrudbot() (in module ffparam.ffpcore.mmfileio)
charmmdrudtop() (in module ffparam.ffpcore.mmfileio)
Charmmgeom() (ffparam.ffpcore.CharmmInputWriter.CharmmInputWriter method)
CharmmInputWriter (class in ffparam.ffpcore.CharmmInputWriter)
Charmmmolvib() (ffparam.ffpcore.CharmmInputWriter.CharmmInputWriter method)
Charmmquick() (ffparam.ffpcore.CharmmInputWriter.CharmmInputWriter method)
Charmmwatint() (ffparam.ffpcore.CharmmInputWriter.CharmmInputWriter method)
CharmmWriter (class in ffparam.ffpcore.MMWriter)
chng() (ffparam.ffpcore.mcsa.mcsa method)
coordinates_fromrdmol() (ffparam.ffpcore.ffp_rdkit.RDMol method)
CoordinateWriter (class in ffparam.ffpcore.CoordinateWriter)
crdformat() (in module ffparam.ffpcore.CoordinateWriter)
crdline() (in module ffparam.ffpcore.CoordinateWriter)
createda() (in module ffparam.ffpcore.qmfileio)
creatediheinp() (ffparam.ffpcore.GaussInputWriter.GaussInputWriter method)
creategeominp() (ffparam.ffpcore.GaussInputWriter.GaussInputWriter method)
CreateMM() (ffparam.Windowsaction.Winact method)
createmol2fromsmiles() (in module ffparam.ffpcore.ffp_rdkit)
CreatePDB() (ffparam.Windowsaction.Winact method)
createpes() (in module ffparam.ffpcore.qmfileio)
CreateQM() (ffparam.Windowsaction.Winact method)
createstrfrommol2() (in module ffparam.ffpcore.ffp_rdkit)
createvdw() (in module ffparam.ffpcore.qmfileio)
createwatbsseinp() (ffparam.ffpcore.GaussInputWriter.GaussInputWriter method)
createwatinp() (ffparam.ffpcore.GaussInputWriter.GaussInputWriter method)
createzmat() (in module ffparam.ffpcore.qmfileio)
D
daltozmat_v() (in module ffparam.ffpcore.qmfileio)
daltozmat_w() (in module ffparam.ffpcore.qmfileio)
datatypes (ffparam.ffpcore.Psi4Parser.Psi4Parser attribute)
dectop() (ffparam.ffpcore.GaussInputWriter.GaussInputWriter method)
dipoldiffcalc() (in module ffparam.diffcalc)
E
equivalentgrp() (ffparam.ffpcore.mcsa.mcsa method)
error_redistribute() (ffparam.ffpcore.mcsa.mcsa method)
Extractdihe() (ffparam.ffpcore.GaussParser.GaussParser method)
Extractmolprop() (ffparam.ffpcore.GaussParser.GaussParser method)
F
fctnchrm() (ffparam.ffpcore.mcsa.mcsa method)
fctnomm() (ffparam.ffpcore.mcsa.mcsa method)
ffparam
module
ffparam.diffcalc
module
ffparam.ffpcore
module
ffparam.ffpcore.CharmmInputWriter
module
ffparam.ffpcore.CoordinateWriter
module
ffparam.ffpcore.ffp_rdkit
module
ffparam.ffpcore.GaussInputWriter
module
ffparam.ffpcore.GaussParser
module
ffparam.ffpcore.mcsa
module
ffparam.ffpcore.mmfileio
module
ffparam.ffpcore.MMWriter
module
ffparam.ffpcore.moleculereader
module
ffparam.ffpcore.Psi4InputWriter
module
ffparam.ffpcore.Psi4Parser
module
ffparam.ffpcore.qmfileio
module
ffparam.ffpcore.QMResultWriter
module
ffparam.plotscan
module
ffparam.Windowsaction
module
ffpcoords() (ffparam.Windowsaction.Winact method)
G
Gaudihcmnt() (ffparam.ffpcore.GaussInputWriter.GaussInputWriter method)
Gaugeocmnt() (ffparam.ffpcore.GaussInputWriter.GaussInputWriter method)
GaussInputWriter (class in ffparam.ffpcore.GaussInputWriter)
GaussParser (class in ffparam.ffpcore.GaussParser)
Gautop() (ffparam.ffpcore.GaussInputWriter.GaussInputWriter method)
Gauvdwcmnt() (ffparam.ffpcore.GaussInputWriter.GaussInputWriter method)
Gauvdwscanbot() (ffparam.ffpcore.GaussInputWriter.GaussInputWriter method)
Gauwatbot() (ffparam.ffpcore.GaussInputWriter.GaussInputWriter method)
Gauwatcmnt() (ffparam.ffpcore.GaussInputWriter.GaussInputWriter method)
Gauwatscanbot() (ffparam.ffpcore.GaussInputWriter.GaussInputWriter method)
genbonds() (ffparam.ffpcore.moleculereader.Molecule method)
generatemolfromstr() (ffparam.ffpcore.ffp_rdkit.RDMol method)
H
haccmm() (in module ffparam.ffpcore.mmfileio)
haccqm() (in module ffparam.ffpcore.qmfileio)
hartreetokcal() (ffparam.ffpcore.QMResultWriter.QMResultWriter static method)
hdonormm() (in module ffparam.ffpcore.mmfileio)
hdonorqm() (in module ffparam.ffpcore.qmfileio)
I
intediffcalc() (in module ffparam.diffcalc)
L
LoadFromFile (class in ffparam.ffpcore.mcsa)
lsfitparstr() (ffparam.Windowsaction.Winact method)
M
main() (in module ffparam.ffpcore.mcsa)
mcsa (class in ffparam.ffpcore.mcsa)
mcsamain() (ffparam.ffpcore.mcsa.mcsa method)
mergepos() (ffparam.ffpcore.moleculereader.Molecule method)
module
ffparam
ffparam.diffcalc
ffparam.ffpcore
ffparam.ffpcore.CharmmInputWriter
ffparam.ffpcore.CoordinateWriter
ffparam.ffpcore.ffp_rdkit
ffparam.ffpcore.GaussInputWriter
ffparam.ffpcore.GaussParser
ffparam.ffpcore.mcsa
ffparam.ffpcore.mmfileio
ffparam.ffpcore.MMWriter
ffparam.ffpcore.moleculereader
ffparam.ffpcore.Psi4InputWriter
ffparam.ffpcore.Psi4Parser
ffparam.ffpcore.qmfileio
ffparam.ffpcore.QMResultWriter
ffparam.plotscan
ffparam.Windowsaction
Molecule (class in ffparam.ffpcore.moleculereader)
molprop() (in module ffparam.Windowsaction)
MolTransform (class in ffparam.ffpcore.ffp_rdkit)
molvibicumatped() (ffparam.Windowsaction.Winact method)
N
nbgic() (in module ffparam.ffpcore.qmfileio)
ndonormm() (in module ffparam.ffpcore.mmfileio)
ndonorqm() (in module ffparam.ffpcore.qmfileio)
noblemm() (in module ffparam.ffpcore.mmfileio)
O
o3accmm() (in module ffparam.ffpcore.mmfileio)
o3accqm() (in module ffparam.ffpcore.qmfileio)
oneaccmm() (in module ffparam.ffpcore.mmfileio)
oneaccqm() (in module ffparam.ffpcore.qmfileio)
P
parse_bondedscan() (ffparam.ffpcore.Psi4Parser.Psi4Parser method)
parse_dipole() (ffparam.ffpcore.Psi4Parser.Psi4Parser method)
parse_frequency() (ffparam.ffpcore.Psi4Parser.Psi4Parser method)
parse_geom() (ffparam.ffpcore.Psi4Parser.Psi4Parser method)
parse_ic() (ffparam.ffpcore.Psi4Parser.Psi4Parser method)
parse_interaction() (ffparam.ffpcore.Psi4Parser.Psi4Parser method)
parse_loggeom() (ffparam.ffpcore.Psi4Parser.Psi4Parser method)
parsedata() (ffparam.ffpcore.Psi4InputWriter.Psi4Writer method)
ParseQM() (ffparam.Windowsaction.Winact method)
parseqmtop() (ffparam.ffpcore.Psi4InputWriter.Psi4Writer method)
parser() (ffparam.ffpcore.Psi4Parser.Psi4Parser method)
plotgraph() (ffparam.plotscan.Plotter method)
Plotter (class in ffparam.plotscan)
polau3toang3() (ffparam.ffpcore.QMResultWriter.QMResultWriter static method)
PrecursorFiles() (ffparam.Windowsaction.Winact method)
Psi4fixedloop (ffparam.ffpcore.Psi4InputWriter.Psi4Writer attribute)
Psi4footer (ffparam.ffpcore.Psi4InputWriter.Psi4Writer attribute)
Psi4frozenloop (ffparam.ffpcore.Psi4InputWriter.Psi4Writer attribute)
Psi4header (ffparam.ffpcore.Psi4InputWriter.Psi4Writer attribute)
Psi4interactionloop (ffparam.ffpcore.Psi4InputWriter.Psi4Writer attribute)
Psi4moltmpl (ffparam.ffpcore.Psi4InputWriter.Psi4Writer attribute)
Psi4Parser (class in ffparam.ffpcore.Psi4Parser)
Psi4polarloop (ffparam.ffpcore.Psi4InputWriter.Psi4Writer attribute)
Psi4smoltmpl (ffparam.ffpcore.Psi4InputWriter.Psi4Writer attribute)
Psi4Writer (class in ffparam.ffpcore.Psi4InputWriter)
Psi4xyz() (ffparam.ffpcore.Psi4InputWriter.Psi4Writer method)
Q
qmdipoleresult() (ffparam.ffpcore.QMResultWriter.QMResultWriter method)
qminteraction() (ffparam.ffpcore.QMResultWriter.QMResultWriter method)
qmquickresult() (ffparam.ffpcore.QMResultWriter.QMResultWriter method)
QMResultWriter (class in ffparam.ffpcore.QMResultWriter)
qmscaleresult() (ffparam.ffpcore.QMResultWriter.QMResultWriter static method)
quicdiffcalc() (in module ffparam.diffcalc)
R
rchrgstr() (ffparam.ffpcore.mcsa.mcsa method)
rdipol() (ffparam.ffpcore.mcsa.mcsa method)
RDMol (class in ffparam.ffpcore.ffp_rdkit)
rdmoltomol2() (ffparam.ffpcore.ffp_rdkit.RDMol method)
readcoor() (ffparam.ffpcore.moleculereader.Molecule method)
(ffparam.Windowsaction.Winact method)
readdipofile() (in module ffparam.diffcalc)
readintefile() (in module ffparam.diffcalc)
readpdb() (ffparam.ffpcore.moleculereader.Molecule static method)
readplot() (ffparam.plotscan.Plotter method)
readplotfile() (ffparam.plotscan.Plotter method)
readpyxyz() (ffparam.ffpcore.moleculereader.Molecule static method)
readquicfile() (in module ffparam.diffcalc)
restraincharge() (ffparam.ffpcore.mcsa.mcsa method)
revisecoor() (ffparam.ffpcore.GaussInputWriter.GaussInputWriter method)
rintene() (ffparam.ffpcore.mcsa.mcsa method)
rmse() (ffparam.ffpcore.mcsa.mcsa method)
run() (ffparam.ffpcore.Psi4InputWriter.Psi4Writer method)
(ffparam.ffpcore.Psi4Parser.Psi4Parser method)
S
scandatatype() (ffparam.ffpcore.Psi4InputWriter.Psi4Writer method)
seleprocess() (ffparam.ffpcore.mcsa.mcsa method)
setbounds() (ffparam.ffpcore.mcsa.mcsa method)
str2bool() (in module ffparam.ffpcore.mcsa)
suggestion() (ffparam.ffpcore.moleculereader.Molecule static method)
T
tracebackalph() (ffparam.ffpcore.mcsa.mcsa method)
tracebackchrg() (ffparam.ffpcore.mcsa.mcsa method)
tracebackthol() (ffparam.ffpcore.mcsa.mcsa method)
U
uni_hesparser() (ffparam.ffpcore.Psi4Parser.Psi4Parser method)
W
wchrgstr() (ffparam.ffpcore.mcsa.mcsa method)
weighting() (ffparam.ffpcore.mcsa.mcsa method)
wham_combine() (ffparam.Windowsaction.Winact method)
wiki_dihedral() (in module ffparam.ffpcore.moleculereader)
Winact (class in ffparam.Windowsaction)
writebondedscan() (ffparam.ffpcore.Psi4InputWriter.Psi4Writer method)
writecrd() (ffparam.ffpcore.CoordinateWriter.CoordinateWriter method)
writefixedscan() (ffparam.ffpcore.Psi4InputWriter.Psi4Writer method)
writegeom() (ffparam.ffpcore.Psi4InputWriter.Psi4Writer method)
writeinteraction() (ffparam.ffpcore.Psi4InputWriter.Psi4Writer method)
writemminputs() (ffparam.ffpcore.MMWriter.CharmmWriter method)
writequick() (ffparam.ffpcore.MMWriter.CharmmWriter method)
writexyz() (ffparam.ffpcore.CoordinateWriter.CoordinateWriter method)