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Name Date Size #Lines LOC

..03-May-2022-

0READMEH A D05-Oct-20211.3 KiB2820

action.fH A D05-Oct-20212.6 KiB5812

active.fH A D05-Oct-20216.9 KiB246187

alchemy.fH A D05-Oct-202115.9 KiB518409

align.fH A D05-Oct-2021961 277

alterchg.fH A D05-Oct-20216.7 KiB242152

analysis.fH A D05-Oct-20217.2 KiB268198

analyz.fH A D05-Oct-20213.4 KiB7933

analyze.fH A D05-Oct-202190.8 KiB2,7732,333

angang.fH A D05-Oct-2021915 277

angbnd.fH A D05-Oct-20211.1 KiB319

angles.fH A D05-Oct-20212.6 KiB8854

angpot.fH A D05-Oct-20212.1 KiB5115

angtor.fH A D05-Oct-2021967 277

anneal.fH A D05-Oct-20219.2 KiB305227

archive.fH A D05-Oct-202116.9 KiB549451

argue.fH A D05-Oct-20211,022 319

ascii.fH A D05-Oct-20214.1 KiB10253

atmlst.fH A D05-Oct-2021966 277

atomid.fH A D05-Oct-20211.3 KiB3612

atoms.fH A D05-Oct-20211 KiB3210

attach.fH A D05-Oct-20214.1 KiB139105

baoab.fH A D05-Oct-20216.3 KiB238143

bar.fH A D05-Oct-202135.5 KiB1,202980

basefile.fH A D05-Oct-20212.4 KiB8442

bath.fH A D05-Oct-20212.5 KiB6121

beeman.fH A D05-Oct-20214.7 KiB16793

bicubic.fH A D05-Oct-20218.4 KiB235143

bitor.fH A D05-Oct-2021817 256

bitors.fH A D05-Oct-20212.1 KiB7043

bndpot.fH A D05-Oct-2021981 298

bndstr.fH A D05-Oct-20211 KiB298

bonds.fH A D05-Oct-20211.9 KiB6741

born.fH A D05-Oct-202133.9 KiB1,019843

bound.fH A D05-Oct-20211.1 KiB319

bounds.fH A D05-Oct-20213.8 KiB12388

boxes.fH A D05-Oct-20212.8 KiB7025

bussi.fH A D05-Oct-20216 KiB212128

calendar.fH A D05-Oct-20211.5 KiB5318

cell.fH A D05-Oct-20211.3 KiB3712

center.fH A D05-Oct-20212.1 KiB7951

cflux.fH A D05-Oct-20211.1 KiB319

charge.fH A D05-Oct-20211.2 KiB3310

chgpen.fH A D05-Oct-20211.2 KiB319

chgpot.fH A D05-Oct-20211.5 KiB3710

chgtrn.fH A D05-Oct-2021999 277

chkpole.fH A D05-Oct-20212.2 KiB7647

chkring.fH A D05-Oct-20217.2 KiB258217

chkxyz.fH A D05-Oct-20211.7 KiB5933

cholesky.fH A D05-Oct-20213 KiB11274

chrono.fH A D05-Oct-2021822 256

chunks.fH A D05-Oct-20211.5 KiB379

clock.fH A D05-Oct-20212.1 KiB7129

cluster.fH A D05-Oct-20217.8 KiB280209

column.fH A D05-Oct-20212 KiB7540

command.fH A D05-Oct-20211.7 KiB6333

connect.fH A D05-Oct-20211.9 KiB7340

connolly.fH A D05-Oct-2021101.3 KiB3,7422,349

control.fH A D05-Oct-20212.6 KiB8859

correlate.fH A D05-Oct-202113.3 KiB453313

couple.fH A D05-Oct-20211.4 KiB3813

critical.fH A D05-Oct-202110.4 KiB375262

crystal.fH A D05-Oct-2021234 KiB6,8276,296

cspline.fH A D05-Oct-20217.5 KiB286167

ctrpot.fH A D05-Oct-2021746 224

cutoffs.fH A D05-Oct-202111.2 KiB342264

damping.fH A D05-Oct-202133.2 KiB905683

dcflux.fH A D05-Oct-20215.4 KiB193148

deflate.fH A D05-Oct-20213.7 KiB12973

delete.fH A D05-Oct-20211.9 KiB7341

deriv.fH A D05-Oct-20213.5 KiB7933

diagq.fH A D05-Oct-202110.9 KiB406346

diffeq.fH A D05-Oct-202114.3 KiB518337

diffuse.fH A D05-Oct-202110.2 KiB354268

dipole.fH A D05-Oct-20211,009 298

disgeo.fH A D05-Oct-20211.3 KiB3511

disp.fH A D05-Oct-20211.1 KiB319

distgeom.fH A D05-Oct-202120.4 KiB684549

dma.fH A D05-Oct-20211.5 KiB3913

document.fH A D05-Oct-202116.5 KiB474402

domega.fH A D05-Oct-20213.2 KiB7933

dsppot.fH A D05-Oct-20211.1 KiB319

dynamic.fH A D05-Oct-20219.8 KiB299239

eangang.fH A D05-Oct-20214.2 KiB15699

eangang1.fH A D05-Oct-20217.9 KiB252181

eangang2.fH A D05-Oct-202110.9 KiB372279

eangang3.fH A D05-Oct-20215.7 KiB199133

eangle.fH A D05-Oct-20216.7 KiB220153

eangle1.fH A D05-Oct-202113.5 KiB389297

eangle2.fH A D05-Oct-202130.7 KiB818670

eangle3.fH A D05-Oct-20219.4 KiB293215

eangtor.fH A D05-Oct-20215.6 KiB197136

eangtor1.fH A D05-Oct-202112.1 KiB352272

eangtor2.fH A D05-Oct-202182.5 KiB1,6661,556

eangtor3.fH A D05-Oct-20217.3 KiB244175

ebond.fH A D05-Oct-20212.9 KiB10446

ebond1.fH A D05-Oct-20214.6 KiB15691

ebond2.fH A D05-Oct-20214.1 KiB13487

ebond3.fH A D05-Oct-20214.3 KiB14680

ebuck.fH A D05-Oct-202124.5 KiB883597

ebuck1.fH A D05-Oct-202135.8 KiB1,178866

ebuck2.fH A D05-Oct-202125.9 KiB690544

ebuck3.fH A D05-Oct-202132.6 KiB1,110786

echarge.fH A D05-Oct-202148.9 KiB1,8011,260

echarge1.fH A D05-Oct-202171.1 KiB2,4311,795

echarge2.fH A D05-Oct-202140.7 KiB1,415995

echarge3.fH A D05-Oct-202162.9 KiB2,1561,594

echgdpl.fH A D05-Oct-20216.1 KiB215141

echgdpl1.fH A D05-Oct-202113.3 KiB389295

echgdpl2.fH A D05-Oct-202171.6 KiB1,4711,312

echgdpl3.fH A D05-Oct-20219.2 KiB295204

echgtrn.fH A D05-Oct-202120.1 KiB728508

echgtrn1.fH A D05-Oct-202119.4 KiB641460

echgtrn2.fH A D05-Oct-202112.7 KiB390303

echgtrn3.fH A D05-Oct-202127 KiB923665

edipole.fH A D05-Oct-20216.7 KiB214148

edipole1.fH A D05-Oct-202116.9 KiB449352

edipole2.fH A D05-Oct-202173.5 KiB1,3701,271

edipole3.fH A D05-Oct-202110.1 KiB302220

edisp.fH A D05-Oct-202142.4 KiB1,4401,005

edisp1.fH A D05-Oct-202158.3 KiB1,8621,375

edisp2.fH A D05-Oct-202116.4 KiB481376

edisp3.fH A D05-Oct-202149.7 KiB1,6201,166

egauss.fH A D05-Oct-202128.4 KiB1,027713

egauss1.fH A D05-Oct-202142.5 KiB1,4051,056

egauss2.fH A D05-Oct-202135.4 KiB973792

egauss3.fH A D05-Oct-202137.6 KiB1,285927

egeom.fH A D05-Oct-202113 KiB446389

egeom1.fH A D05-Oct-202126.4 KiB848694

egeom2.fH A D05-Oct-202172.7 KiB1,6861,530

egeom3.fH A D05-Oct-202120.6 KiB633576

ehal.fH A D05-Oct-202125.8 KiB908626

ehal1.fH A D05-Oct-202139 KiB1,249940

ehal2.fH A D05-Oct-202123.4 KiB606501

ehal3.fH A D05-Oct-202134 KiB1,138819

eimprop.fH A D05-Oct-20214.4 KiB160102

eimprop1.fH A D05-Oct-20217.8 KiB249181

eimprop2.fH A D05-Oct-202131.5 KiB674615

eimprop3.fH A D05-Oct-20215.9 KiB203137

eimptor.fH A D05-Oct-20214.7 KiB169108

eimptor1.fH A D05-Oct-20218.2 KiB259188

eimptor2.fH A D05-Oct-202132 KiB686624

eimptor3.fH A D05-Oct-20216.3 KiB216147

elj.fH A D05-Oct-202130.6 KiB1,102744

elj1.fH A D05-Oct-202144.3 KiB1,4631,077

elj2.fH A D05-Oct-202136.6 KiB1,000795

elj3.fH A D05-Oct-202140.4 KiB1,381976

embed.fH A D05-Oct-2021109.6 KiB3,6842,607

emetal.fH A D05-Oct-20215.5 KiB166119

emetal1.fH A D05-Oct-202112.1 KiB304249

emetal2.fH A D05-Oct-2021876 285

emetal3.fH A D05-Oct-20211.3 KiB4822

emm3hb.fH A D05-Oct-202131.7 KiB1,067785

emm3hb1.fH A D05-Oct-202154 KiB1,6201,290

emm3hb2.fH A D05-Oct-202128.7 KiB747625

emm3hb3.fH A D05-Oct-202139.6 KiB1,290975

empole.fH A D05-Oct-202160.6 KiB1,9361,424

empole1.fH A D05-Oct-2021135.5 KiB4,0033,223

empole2.fH A D05-Oct-202133.5 KiB996808

empole3.fH A D05-Oct-202168.2 KiB2,0971,597

energi.fH A D05-Oct-20212.5 KiB6014

energy.fH A D05-Oct-20213.9 KiB14891

eopbend.fH A D05-Oct-20214.8 KiB169107

eopbend1.fH A D05-Oct-20219.4 KiB279207

eopbend2.fH A D05-Oct-202111.2 KiB376283

eopbend3.fH A D05-Oct-20216.2 KiB210140

eopdist.fH A D05-Oct-20213.5 KiB13276

eopdist1.fH A D05-Oct-20216.4 KiB211142

eopdist2.fH A D05-Oct-202116.2 KiB403356

eopdist3.fH A D05-Oct-20215 KiB174110

epitors.fH A D05-Oct-20215.4 KiB192134

epitors1.fH A D05-Oct-202110.4 KiB312241

epitors2.fH A D05-Oct-202112.3 KiB405317

epitors3.fH A D05-Oct-20217.2 KiB241175

epolar.fH A D05-Oct-202161.6 KiB2,0591,514

epolar1.fH A D05-Oct-2021385.1 KiB9,6108,623

epolar2.fH A D05-Oct-2021103.5 KiB2,5372,270

epolar3.fH A D05-Oct-202166.9 KiB2,1691,654

erepel.fH A D05-Oct-202124.8 KiB809570

erepel1.fH A D05-Oct-202157.4 KiB1,6101,255

erepel2.fH A D05-Oct-202133 KiB921713

erepel3.fH A D05-Oct-202129.7 KiB944679

erf.fH A D05-Oct-20219.1 KiB278146

erxnfld.fH A D05-Oct-202128.6 KiB843707

erxnfld1.fH A D05-Oct-20211.1 KiB3714

erxnfld2.fH A D05-Oct-2021852 265

erxnfld3.fH A D05-Oct-20214.3 KiB14495

esolv.fH A D05-Oct-202162.5 KiB1,9741,360

esolv1.fH A D05-Oct-2021222 KiB5,2564,338

esolv2.fH A D05-Oct-202116.2 KiB579379

esolv3.fH A D05-Oct-202171.8 KiB2,2821,620

estrbnd.fH A D05-Oct-20213.6 KiB13678

estrbnd1.fH A D05-Oct-20216.9 KiB233162

estrbnd2.fH A D05-Oct-202120.4 KiB455390

estrbnd3.fH A D05-Oct-20215 KiB178112

estrtor.fH A D05-Oct-20215.7 KiB201137

estrtor1.fH A D05-Oct-202113.3 KiB388296

estrtor2.fH A D05-Oct-202187.4 KiB1,7551,660

estrtor3.fH A D05-Oct-20217.4 KiB250178

etors.fH A D05-Oct-202112.9 KiB443316

etors1.fH A D05-Oct-202120.7 KiB638489

etors2.fH A D05-Oct-202168.4 KiB1,5051,363

etors3.fH A D05-Oct-202116.1 KiB538395

etortor.fH A D05-Oct-20219.4 KiB318232

etortor1.fH A D05-Oct-202113.3 KiB380308

etortor2.fH A D05-Oct-202182.1 KiB1,5701,496

etortor3.fH A D05-Oct-20218.4 KiB274211

eurey.fH A D05-Oct-20212.4 KiB9139

eurey1.fH A D05-Oct-20213.9 KiB13680

eurey2.fH A D05-Oct-20213.3 KiB11173

eurey3.fH A D05-Oct-20213.9 KiB13575

evcorr.fH A D05-Oct-202110.7 KiB372274

ewald.fH A D05-Oct-20211.1 KiB319

extra.fH A D05-Oct-2021922 356

extra1.fH A D05-Oct-20211.3 KiB4914

extra2.fH A D05-Oct-20211 KiB377

extra3.fH A D05-Oct-20211.1 KiB4514

faces.fH A D05-Oct-20215.6 KiB20868

fatal.fH A D05-Oct-20211.1 KiB369

fft.fH A D05-Oct-20211.2 KiB3511

fft3d.fH A D05-Oct-20217.4 KiB240122

fftpack.fH A D05-Oct-202133.9 KiB1,186983

field.fH A D05-Oct-20213.3 KiB11986

fields.fH A D05-Oct-2021858 256

files.fH A D05-Oct-20211 KiB308

final.fH A D05-Oct-202133.5 KiB968662

flatten.fH A D05-Oct-20214 KiB12991

fracs.fH A D05-Oct-2021971 277

freefix.fH A D05-Oct-202113.8 KiB422310

freeunit.fH A D05-Oct-20211.4 KiB4621

freeze.fH A D05-Oct-20211.5 KiB3812

gda.fH A D05-Oct-202112.1 KiB453294

geometry.fH A D05-Oct-20212.8 KiB9361

getarc.fH A D05-Oct-20212.1 KiB7341

getint.fH A D05-Oct-20212.4 KiB8547

getkey.fH A D05-Oct-20214.7 KiB168121

getmol.fH A D05-Oct-20211.8 KiB6334

getmol2.fH A D05-Oct-20211.8 KiB6434

getnumb.fH A D05-Oct-20214 KiB13191

getpdb.fH A D05-Oct-20211.8 KiB6233

getprm.fH A D05-Oct-20214.7 KiB167114

getref.fH A D05-Oct-20211.7 KiB6334

getstring.fH A D05-Oct-20213.4 KiB11874

gettext.fH A D05-Oct-20212.5 KiB8948

getword.fH A D05-Oct-20212.9 KiB10157

getxyz.fH A D05-Oct-20212.1 KiB7341

ghmcstep.fH A D05-Oct-20217.7 KiB281161

gkstuf.fH A D05-Oct-2021810 246

gradient.fH A D05-Oct-20217.8 KiB280214

gradrgd.fH A D05-Oct-20213.2 KiB11871

gradrot.fH A D05-Oct-20218.6 KiB242201

group.fH A D05-Oct-20211.5 KiB3913

groups.fH A D05-Oct-20214.1 KiB13789

grpline.fH A D05-Oct-20213.3 KiB11583

gyrate.fH A D05-Oct-20211.4 KiB5226

hescut.fH A D05-Oct-2021730 235

hessian.fH A D05-Oct-20217.5 KiB254172

hessn.fH A D05-Oct-2021975 277

hessrgd.fH A D05-Oct-20212 KiB7538

hessrot.fH A D05-Oct-20212.7 KiB9453

hpmf.fH A D05-Oct-20212.5 KiB6331

hybrid.fH A D05-Oct-202146.2 KiB1,5271,238

ielscf.fH A D05-Oct-20211.7 KiB4114

image.fH A D05-Oct-202110.5 KiB342219

impose.fH A D05-Oct-20213 KiB10358

improp.fH A D05-Oct-20211.1 KiB298

imptor.fH A D05-Oct-20211.2 KiB319

induce.fH A D05-Oct-2021241.9 KiB7,4005,943

inertia.fH A D05-Oct-20215.1 KiB177119

inform.fH A D05-Oct-20211.4 KiB3911

initatom.fH A D05-Oct-20217.6 KiB15694

initial.fH A D05-Oct-20214.6 KiB22697

initprm.fH A D05-Oct-202118.4 KiB667561

initres.fH A D05-Oct-202111.3 KiB251207

initrot.fH A D05-Oct-202110.4 KiB347238

insert.fH A D05-Oct-20211.9 KiB7439

intedit.fH A D05-Oct-202112.4 KiB392296

inter.fH A D05-Oct-2021739 235

intxyz.fH A D05-Oct-20211.4 KiB4919

invbeta.fH A D05-Oct-20217.1 KiB241142

invert.fH A D05-Oct-20213.2 KiB11481

iounit.fH A D05-Oct-2021798 256

jacobi.fH A D05-Oct-20214.9 KiB175127

kanang.fH A D05-Oct-2021773 235

kangang.fH A D05-Oct-20213.6 KiB12492

kangle.fH A D05-Oct-202127.1 KiB861735

kangs.fH A D05-Oct-20212.9 KiB7634

kangtor.fH A D05-Oct-20217.4 KiB231196

kantor.fH A D05-Oct-2021983 298

katom.fH A D05-Oct-20218.6 KiB274224

katoms.fH A D05-Oct-20211.2 KiB3310

kbond.fH A D05-Oct-202119 KiB641505

kbonds.fH A D05-Oct-20212.5 KiB6528

kcflux.fH A D05-Oct-20211.4 KiB3813

kcharge.fH A D05-Oct-202111.3 KiB376300

kchgflx.fH A D05-Oct-20217.2 KiB254215

kchgtrn.fH A D05-Oct-20216.1 KiB196154

kchrge.fH A D05-Oct-2021750 235

kcpen.fH A D05-Oct-2021917 256

kctrn.fH A D05-Oct-2021898 256

kdipol.fH A D05-Oct-20212.1 KiB5824

kdipole.fH A D05-Oct-202111.7 KiB370323

kdisp.fH A D05-Oct-20214.9 KiB168126

kdsp.fH A D05-Oct-2021897 256

kewald.fH A D05-Oct-202111.9 KiB395289

kextra.fH A D05-Oct-2021829 274

keys.fH A D05-Oct-2021937 298

kgeom.fH A D05-Oct-202115.2 KiB455396

khbond.fH A D05-Oct-20211 KiB319

kimprop.fH A D05-Oct-202110.9 KiB298262

kimptor.fH A D05-Oct-202113 KiB343304

kinetic.fH A D05-Oct-20216.3 KiB221154

kiprop.fH A D05-Oct-20211 KiB319

kitors.fH A D05-Oct-20211.1 KiB3310

kmetal.fH A D05-Oct-2021862 274

kmpole.fH A D05-Oct-202122.7 KiB715611

kmulti.fH A D05-Oct-20211 KiB319

kopbend.fH A D05-Oct-202111.5 KiB373302

kopbnd.fH A D05-Oct-2021980 298

kopdist.fH A D05-Oct-20216.2 KiB205169

kopdst.fH A D05-Oct-2021983 298

korbit.fH A D05-Oct-20219.9 KiB323266

korbs.fH A D05-Oct-20212.1 KiB5522

kpitor.fH A D05-Oct-2021980 298

kpitors.fH A D05-Oct-20214.7 KiB158123

kpolar.fH A D05-Oct-202124.2 KiB807669

kpolr.fH A D05-Oct-20211 KiB298

krepel.fH A D05-Oct-20215.3 KiB181136

krepl.fH A D05-Oct-20211,001 277

ksolut.fH A D05-Oct-2021963 277

ksolv.fH A D05-Oct-202159.6 KiB1,8851,550

kstbnd.fH A D05-Oct-2021948 298

kstrbnd.fH A D05-Oct-202122.8 KiB630530

kstrtor.fH A D05-Oct-20219.2 KiB284249

ksttor.fH A D05-Oct-2021971 298

ktors.fH A D05-Oct-202139.9 KiB1,2221,103

ktorsn.fH A D05-Oct-20212.9 KiB7331

ktortor.fH A D05-Oct-20218.7 KiB295243

ktrtor.fH A D05-Oct-20211.8 KiB4919

kurey.fH A D05-Oct-20214.4 KiB154118

kurybr.fH A D05-Oct-20211 KiB319

kvdw.fH A D05-Oct-202121 KiB617536

kvdwpr.fH A D05-Oct-20211 KiB319

kvdws.fH A D05-Oct-20211.2 KiB319

lattice.fH A D05-Oct-20213.7 KiB12988

lbfgs.fH A D05-Oct-202112.5 KiB429304

light.fH A D05-Oct-20212 KiB4717

lights.fH A D05-Oct-202111.7 KiB408318

limits.fH A D05-Oct-20212.8 KiB6219

linmin.fH A D05-Oct-20211.2 KiB3310

lusolve.fH A D05-Oct-20213.8 KiB143101

makeint.fH A D05-Oct-202112 KiB400299

makeref.fH A D05-Oct-20212.4 KiB8048

makexyz.fH A D05-Oct-20211.2 KiB4421

math.fH A D05-Oct-20211.8 KiB4619

maxwell.fH A D05-Oct-20211.8 KiB6123

mdinit.fH A D05-Oct-202113.6 KiB437354

mdrest.fH A D05-Oct-20219.1 KiB305237

mdsave.fH A D05-Oct-20219.1 KiB287226

mdstat.fH A D05-Oct-202110.7 KiB320263

mdstuf.fH A D05-Oct-20211.2 KiB3310

mechanic.fH A D05-Oct-20213.1 KiB13763

merck.fH A D05-Oct-20219.6 KiB22386

merge.fH A D05-Oct-20211.7 KiB6333

minima.fH A D05-Oct-2021999 298

minimize.fH A D05-Oct-20218.3 KiB304196

minirot.fH A D05-Oct-20216.7 KiB239137

minrigid.fH A D05-Oct-20216.7 KiB247149

mol2xyz.fH A D05-Oct-20211.3 KiB4819

molcul.fH A D05-Oct-20211.2 KiB3310

moldyn.fH A D05-Oct-2021970 277

molecule.fH A D05-Oct-20213.7 KiB14494

molxyz.fH A D05-Oct-20211.3 KiB4819

moment.fH A D05-Oct-20211.7 KiB4210

moments.fH A D05-Oct-20219.4 KiB324234

monte.fH A D05-Oct-202120.9 KiB775535

mplpot.fH A D05-Oct-20211.1 KiB318

mpole.fH A D05-Oct-20212.1 KiB5119

mrecip.fH A D05-Oct-20211.5 KiB3710

mutant.fH A D05-Oct-20212 KiB4918

mutate.fH A D05-Oct-202111.6 KiB399280

nblist.fH A D05-Oct-202150.9 KiB1,9361,263

neigh.fH A D05-Oct-20214 KiB8632

newton.fH A D05-Oct-202110.7 KiB395267

newtrot.fH A D05-Oct-20219.7 KiB350215

nextarg.fH A D05-Oct-20211.4 KiB4822

nexttext.fH A D05-Oct-20211.2 KiB4116

nonpol.fH A D05-Oct-20212.4 KiB6024

nose.fH A D05-Oct-20217.8 KiB275166

nspline.fH A D05-Oct-20212.5 KiB9351

nucleic.fH A D05-Oct-202150.2 KiB1,4431,141

nucleo.fH A D05-Oct-20211.3 KiB3511

number.fH A D05-Oct-20212.6 KiB9465

numeral.fH A D05-Oct-20216.4 KiB213164

numgrad.fH A D05-Oct-20211.9 KiB6942

ocvm.fH A D05-Oct-202117.5 KiB590474

omega.fH A D05-Oct-20211 KiB298

opbend.fH A D05-Oct-2021961 277

opdist.fH A D05-Oct-2021951 277

openend.fH A D03-May-20221.7 KiB527

openmp.fH A D05-Oct-2021804 256

optimize.fH A D05-Oct-20218 KiB290188

optinit.fH A D05-Oct-20211.8 KiB6334

optirot.fH A D05-Oct-20216.7 KiB239137

optrigid.fH A D05-Oct-20216.7 KiB247149

optsave.fH A D05-Oct-20216.7 KiB224176

orbital.fH A D05-Oct-202111 KiB387279

orbits.fH A D05-Oct-2021944 277

orient.fH A D05-Oct-202112 KiB423271

orthog.fH A D05-Oct-20211.5 KiB5627

output.fH A D05-Oct-20211.3 KiB3712

overlap.fH A D05-Oct-202112.7 KiB449295

params.fH A D05-Oct-2021950 298

path.fH A D05-Oct-202111.6 KiB458281

paths.fH A D05-Oct-20211.3 KiB3712

pbstuf.fH A D05-Oct-20214.1 KiB10529

pdb.fH A D05-Oct-20212.3 KiB5420

pdbxyz.fH A D05-Oct-202182.4 KiB2,3021,849

phipsi.fH A D05-Oct-20211.2 KiB3411

picalc.fH A D05-Oct-202125 KiB829584

piorbs.fH A D05-Oct-20212 KiB4918

pistuf.fH A D05-Oct-20211.2 KiB319

pitors.fH A D05-Oct-2021958 277

pme.fH A D05-Oct-20212.6 KiB5919

pmestuf.fH A D05-Oct-202157.2 KiB1,8251,259

pmpb.fH A D05-Oct-20214.2 KiB16584

polar.fH A D05-Oct-20212.3 KiB5320

polarize.fH A D05-Oct-202113.6 KiB455357

poledit.fH A D05-Oct-2021137.6 KiB4,4873,733

polgrp.fH A D05-Oct-20211.9 KiB4818

polopt.fH A D05-Oct-20211.8 KiB4516

polpcg.fH A D05-Oct-20211.1 KiB319

polpot.fH A D05-Oct-20213 KiB6722

poltcg.fH A D05-Oct-20211.4 KiB3712

polymer.fH A D05-Oct-20213.6 KiB12890

potent.fH A D05-Oct-20213.4 KiB6920

potential.fH A D05-Oct-202168.6 KiB2,2911,813

potfit.fH A D05-Oct-20213.6 KiB8032

predict.fH A D05-Oct-20216.6 KiB235155

pressure.fH A D05-Oct-202125.3 KiB767583

prmedit.fH A D05-Oct-202161.5 KiB1,8841,737

prmkey.fH A D05-Oct-202122.4 KiB542448

promo.fH A D05-Oct-20211.5 KiB4421

protein.fH A D05-Oct-202158.9 KiB1,5801,178

prtdyn.fH A D05-Oct-20214.2 KiB140102

prterr.fH A D05-Oct-20211.3 KiB4320

prtint.fH A D05-Oct-20213.4 KiB12278

prtmol2.fH A D05-Oct-202121 KiB670542

prtpdb.fH A D05-Oct-20215.4 KiB184121

prtprm.fH A D05-Oct-202145.1 KiB1,3281,137

prtseq.fH A D05-Oct-20211.9 KiB6535

prtxyz.fH A D05-Oct-20212.9 KiB10769

pss.fH A D05-Oct-202131 KiB1,106757

pssrigid.fH A D05-Oct-202117.7 KiB655437

pssrot.fH A D05-Oct-202115.9 KiB581367

ptable.fH A D05-Oct-20211.1 KiB3310

qmstuf.fH A D05-Oct-20211.4 KiB3712

qrsolve.fH A D05-Oct-20219.8 KiB300166

quatfit.fH A D05-Oct-20213.5 KiB11571

radial.fH A D05-Oct-202111 KiB373284

random.fH A D05-Oct-20218.2 KiB292157

rattle.fH A D05-Oct-202119.2 KiB664495

readdyn.fH A D05-Oct-20214.6 KiB166122

readgau.fH A D05-Oct-202111 KiB337273

readgdma.fH A D05-Oct-202112.7 KiB407293

readint.fH A D05-Oct-20214.7 KiB178128

readmol.fH A D05-Oct-20213.2 KiB12278

readmol2.fH A D05-Oct-20214.8 KiB172128

readpdb.fH A D05-Oct-202142.6 KiB1,216970

readprm.fH A D05-Oct-202158.1 KiB1,9581,711

readseq.fH A D05-Oct-20214.1 KiB145108

readxyz.fH A D05-Oct-20216.9 KiB255190

refer.fH A D05-Oct-20212.4 KiB5823

repel.fH A D05-Oct-20211.1 KiB298

replica.fH A D05-Oct-20214.3 KiB149101

reppot.fH A D05-Oct-20211.1 KiB319

resdue.fH A D05-Oct-20214.9 KiB11451

respa.fH A D05-Oct-202111 KiB396251

restrn.fH A D05-Oct-20213.2 KiB7531

rgddyn.fH A D05-Oct-20211.5 KiB3913

rgdstep.fH A D05-Oct-202112.6 KiB433300

rigid.fH A D05-Oct-20211.1 KiB319

ring.fH A D05-Oct-20211.5 KiB4114

rings.fH A D05-Oct-202115.3 KiB446377

rmsfit.fH A D05-Oct-20211.3 KiB4927

rotbnd.fH A D05-Oct-2021939 277

rotlist.fH A D05-Oct-20215 KiB184128

rotpole.fH A D05-Oct-202114.5 KiB506341

rxnfld.fH A D05-Oct-2021887 277

rxnpot.fH A D05-Oct-2021933 277

saddle.fH A D05-Oct-202131.7 KiB1,156844

scales.fH A D05-Oct-2021859 256

scan.fH A D05-Oct-202119.6 KiB711451

sdstep.fH A D05-Oct-202111.4 KiB382238

search.fH A D05-Oct-20219.9 KiB349224

sequen.fH A D05-Oct-20211.3 KiB3612

server.fH A D05-Oct-20219.7 KiB453172

shakeup.fH A D05-Oct-202114.6 KiB453358

shunt.fH A D05-Oct-20211.9 KiB4510

sigmoid.fH A D05-Oct-20211.4 KiB4217

simplex.fH A D05-Oct-202110 KiB358259

sizes.fH A D05-Oct-20211.7 KiB5018

sktstuf.fH A D05-Oct-20219.7 KiB394237

sniffer.fH A D05-Oct-202112.8 KiB473308

socket.fH A D05-Oct-20211.2 KiB3511

solpot.fH A D05-Oct-2021849 256

solute.fH A D05-Oct-20212.8 KiB6222

sort.fH A D05-Oct-202117.2 KiB658458

spacefill.fH A D05-Oct-20216.2 KiB220148

spectrum.fH A D05-Oct-20214.2 KiB15599

square.fH A D05-Oct-202135.7 KiB1,133738

stodyn.fH A D05-Oct-2021948 277

strbnd.fH A D05-Oct-2021919 277

strtor.fH A D05-Oct-2021953 277

suffix.fH A D05-Oct-20212 KiB6636

superpose.fH A D05-Oct-202116.8 KiB580481

surface.fH A D05-Oct-202137.9 KiB1,266933

surfatom.fH A D05-Oct-202130.4 KiB1,079839

switch.fH A D05-Oct-20214.6 KiB151113

syntrn.fH A D05-Oct-20211.1 KiB319

tarray.fH A D05-Oct-2021996 277

tcgstuf.fH A D05-Oct-202123.9 KiB862491

temper.fH A D05-Oct-202112 KiB371283

testgrad.fH A D05-Oct-202128.5 KiB731641

testhess.fH A D05-Oct-202117.2 KiB506419

testpair.fH A D05-Oct-202121.7 KiB681565

testpol.fH A D05-Oct-202115.6 KiB567433

testrot.fH A D05-Oct-202114.5 KiB370304

testvir.fH A D05-Oct-20217.7 KiB256143

timer.fH A D05-Oct-20215.5 KiB200137

timerot.fH A D05-Oct-20215.1 KiB189122

titles.fH A D05-Oct-2021819 256

tncg.fH A D05-Oct-202131.1 KiB992704

torphase.fH A D05-Oct-20211.6 KiB5930

torpot.fH A D05-Oct-20211.2 KiB3511

torque.fH A D05-Oct-202113.3 KiB392315

tors.fH A D05-Oct-20211.4 KiB3712

torsfit.fH A D05-Oct-202132.3 KiB1,160892

torsions.fH A D05-Oct-20212 KiB6741

tortor.fH A D05-Oct-2021848 256

tree.fH A D05-Oct-20211,020 319

trimtext.fH A D05-Oct-20215.6 KiB209109

unitcell.fH A D05-Oct-20214.4 KiB13594

units.fH A D05-Oct-20214 KiB9833

uprior.fH A D05-Oct-20212.1 KiB5320

urey.fH A D05-Oct-20211 KiB298

urypot.fH A D05-Oct-2021897 277

usage.fH A D05-Oct-2021940 277

valence.fH A D05-Oct-2021109.6 KiB3,7963,245

valfit.fH A D05-Oct-20211.3 KiB338

vdw.fH A D05-Oct-20212.1 KiB4918

vdwpot.fH A D05-Oct-20212.3 KiB5418

verlet.fH A D05-Oct-20214.1 KiB15187

version.fH A D05-Oct-20213.4 KiB10567

vibbig.fH A D05-Oct-202155.4 KiB2,1461,427

vibrate.fH A D05-Oct-202110 KiB358269

vibrot.fH A D05-Oct-20212.8 KiB10350

vibs.fH A D05-Oct-2021992 277

virial.fH A D05-Oct-2021839 256

volume.fH A D05-Oct-202132.4 KiB973724

warp.fH A D05-Oct-20211.5 KiB4114

xtalfit.fH A D05-Oct-202129 KiB966748

xtalmin.fH A D05-Oct-202117.9 KiB540401

xtals.fH A D05-Oct-20211.5 KiB4214

xyzatm.fH A D05-Oct-20215.9 KiB191153

xyzedit.fH A D05-Oct-202159.9 KiB2,1351,743

xyzint.fH A D05-Oct-20212.6 KiB9358

xyzmol2.fH A D05-Oct-20211.6 KiB6025

xyzpdb.fH A D05-Oct-202165.7 KiB1,9871,515

zatom.fH A D05-Oct-20214.8 KiB169130

zclose.fH A D05-Oct-2021992 298

zcoord.fH A D05-Oct-20211,013 309

0README

1
2                    #######################################
3                    SOURCE Directory for the Tinker Package
4                    #######################################
5
6         This directory contains Fortran source code for the current
7         version of the Tinker program package.
8
9         The code is in a standard Fortran dialect that should compile
10         unchanged on most machines. Script files to build the package
11         on a variety of systems are in subdirectories named for the
12         machine/operating system. A Makefile is also provided.
13
14         Only a few source files may require editing prior to building:
15         "sizes.f" which contains some master array dimensions used
16         throughout the package, and "openend.f" which is a system
17         dependent routine to open a file at the end.
18
19         If you are building an OpenMP-capable version of Tinker with
20         the Intel Fortran compiler, then it is necessary to uncomment
21         the calls to Intel-specific extensions "kmp_set_stacksize_s"
22         and "kmp_set_blocksize" near the top of the file "initial.f".
23
24         In addition, if your system does not support the iargc/getarg
25         mechanism for command line arguments, then comment out the
26         call to the subroutine "command" at the bottom of "initial.f".
27
28