/dports/science/epte/epte/ |
H A D | fill_vdw.c | 300 elements[1].VDW = 1.2; in fill_vdw() 301 elements[2].VDW = 140.000000; in fill_vdw() 302 elements[6].VDW = 170.000000; in fill_vdw() 303 elements[7].VDW = 150.000000; in fill_vdw() 304 elements[8].VDW = 140.000000; in fill_vdw() 305 elements[9].VDW = 140.000000; in fill_vdw() 306 elements[10].VDW = 150.000000; in fill_vdw() 307 elements[16].VDW = 180.000000; in fill_vdw() 308 elements[17].VDW = 180.000000; in fill_vdw() 309 elements[35].VDW = 200.000000; in fill_vdw() [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/Amber/test/Minimization/ |
H A D | minim.out.save | 153 1-4 VDW = 5.0157 1-4 EEL = 48.9355 RESTRAINT = 0.0000 162 1-4 VDW = 4.8800 1-4 EEL = 48.8292 RESTRAINT = 0.0000 171 1-4 VDW = 4.7364 1-4 EEL = 48.6965 RESTRAINT = 0.0000 180 1-4 VDW = 4.5916 1-4 EEL = 48.5442 RESTRAINT = 0.0000 189 1-4 VDW = 4.4357 1-4 EEL = 48.3709 RESTRAINT = 0.0000 198 1-4 VDW = 4.2618 1-4 EEL = 48.1695 RESTRAINT = 0.0000 207 1-4 VDW = 4.0647 1-4 EEL = 47.9280 RESTRAINT = 0.0000 216 1-4 VDW = 3.8442 1-4 EEL = 47.6344 RESTRAINT = 0.0000 225 1-4 VDW = 3.6046 1-4 EEL = 47.3014 RESTRAINT = 0.0000 234 1-4 VDW = 3.3269 1-4 EEL = 46.9260 RESTRAINT = 0.0000 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/Amber/test/apbs_min/ |
H A D | minim.out.save.amber9 | 153 1-4 VDW = 5.0157 1-4 EEL = 48.9355 RESTRAINT = 0.0000 162 1-4 VDW = 4.8921 1-4 EEL = 48.8028 RESTRAINT = 0.0000 171 1-4 VDW = 4.7655 1-4 EEL = 48.6245 RESTRAINT = 0.0000 180 1-4 VDW = 4.6510 1-4 EEL = 48.4280 RESTRAINT = 0.0000 189 1-4 VDW = 4.5182 1-4 EEL = 48.2182 RESTRAINT = 0.0000 198 1-4 VDW = 4.3814 1-4 EEL = 47.9768 RESTRAINT = 0.0000 207 1-4 VDW = 4.1882 1-4 EEL = 47.7028 RESTRAINT = 0.0000 216 1-4 VDW = 4.1710 1-4 EEL = 47.4812 RESTRAINT = 0.0000 225 1-4 VDW = 4.0708 1-4 EEL = 47.4509 RESTRAINT = 0.0000 234 1-4 VDW = 3.9248 1-4 EEL = 47.3093 RESTRAINT = 0.0000 [all …]
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H A D | minim.out.save | 150 1-4 VDW = 5.0157 1-4 EEL = 48.9355 RESTRAINT = 0.0000 159 1-4 VDW = 4.8989 1-4 EEL = 48.7774 RESTRAINT = 0.0000 168 1-4 VDW = 4.7875 1-4 EEL = 48.5947 RESTRAINT = 0.0000 177 1-4 VDW = 4.6804 1-4 EEL = 48.4097 RESTRAINT = 0.0000 186 1-4 VDW = 4.5609 1-4 EEL = 48.2195 RESTRAINT = 0.0000 195 1-4 VDW = 4.4311 1-4 EEL = 48.0105 RESTRAINT = 0.0000 204 1-4 VDW = 4.2641 1-4 EEL = 47.7821 RESTRAINT = 0.0000 213 1-4 VDW = 4.1919 1-4 EEL = 47.5500 RESTRAINT = 0.0000 222 1-4 VDW = 3.9182 1-4 EEL = 47.4980 RESTRAINT = 0.0000 231 1-4 VDW = 4.0138 1-4 EEL = 47.4709 RESTRAINT = 0.0000 [all …]
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/dports/science/jmol/jmol-14.32.7/src/org/jmol/c/ |
H A D | VDW.java | 28 public enum VDW { enum 55 private VDW(int pt, String type, String type2) { in VDW() method in VDW 64 public static VDW getVdwType(String label) { in getVdwType() 66 for (VDW item : values()) in getVdwType() 72 public static VDW getVdwType2(String label) { in getVdwType2() 74 for (VDW item : values()) in getVdwType2()
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/dports/science/jmol/jmol-14.32.7/src/org/jmol/atomdata/ |
H A D | RadiusData.java | 117 import org.jmol.c.VDW; 128 public VDW vdwType = VDW.AUTO; 133 public RadiusData(float[] values, float value, EnumType factorType, VDW vdwType) { in RadiusData() 161 if (vdwType != VDW.AUTO) in toString()
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/dports/science/libgridxc/libgridxc-libgridxc-0.9.6/Testers/Reference/ |
H A D | test2.out | 2 funcs= VDW 6 funcs= VDW 13 funcs= VDW 20 funcs= VDW
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/dports/science/siesta/siesta-4.1.5/Src/SiestaXC/Testers/Reference/ |
H A D | test2.out | 2 funcs= VDW 6 funcs= VDW 13 funcs= VDW 20 funcs= VDW
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/dports/science/libgridxc/libgridxc-libgridxc-0.9.6/docs/pages/02_user_guide/02_api/ |
H A D | functionals.md | 10 The built-in functionals are classified by `family` (LDA (or LSD), GGA, VDW) and `authors`: 36 ### VDW subsection 39 'DRSLL' => VDW Dion et al, PRL 92, 246401 (2004) 40 'LMKLL' => VDW K.Lee et al, PRB 82, 081101 (2010) 41 'KBM' => VDW optB88-vdW of J.Klimes et al, JPCM 22, 022201 (2010) 42 'C09' => VDW V.R. Cooper, PRB 81, 161104 (2010) 43 'BH' => VDW K. Berland and Per Hyldgaard, PRB 89, 035412 (2014) 44 'VV' => VDW Vydrov-VanVoorhis, JCP 133, 244103 (2010)
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/dports/science/tinker/tinker/doc/sphinx/tinker/_build/latex/ |
H A D | tinkerusersguide.idx | 105 \indexentry{DIFFUSE\sphinxhyphen{}VDW@\spxentry{DIFFUSE\sphinxhyphen{}VDW}|hyperpage}{59} 385 \indexentry{VDW@\spxentry{VDW}|hyperpage}{87} 386 \indexentry{VDW\sphinxhyphen{}12\sphinxhyphen{}SCALE@\spxentry{VDW\sphinxhyphen{}12\sphinxhyphen{}S… 387 \indexentry{VDW\sphinxhyphen{}13\sphinxhyphen{}SCALE@\spxentry{VDW\sphinxhyphen{}13\sphinxhyphen{}S… 388 \indexentry{VDW\sphinxhyphen{}14\sphinxhyphen{}SCALE@\spxentry{VDW\sphinxhyphen{}14\sphinxhyphen{}S… 390 \indexentry{VDW\sphinxhyphen{}ANNIHILATE@\spxentry{VDW\sphinxhyphen{}ANNIHILATE}|hyperpage}{88} 391 \indexentry{VDW\sphinxhyphen{}CORRECTION@\spxentry{VDW\sphinxhyphen{}CORRECTION}|hyperpage}{88} 392 \indexentry{VDW\sphinxhyphen{}CUTOFF@\spxentry{VDW\sphinxhyphen{}CUTOFF}|hyperpage}{88} 393 \indexentry{VDW\sphinxhyphen{}LAMBDA@\spxentry{VDW\sphinxhyphen{}LAMBDA}|hyperpage}{88} 394 \indexentry{VDW\sphinxhyphen{}LIST@\spxentry{VDW\sphinxhyphen{}LIST}|hyperpage}{88} [all …]
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H A D | tinkerusersguide.ind | 121 \item \spxentry{DIFFUSE\sphinxhyphen{}VDW}, \hyperpage{59} 446 \item \spxentry{VDW}, \hyperpage{87} 448 \item \spxentry{VDW\sphinxhyphen{}12\sphinxhyphen{}SCALE}, \hyperpage{87} 449 \item \spxentry{VDW\sphinxhyphen{}13\sphinxhyphen{}SCALE}, \hyperpage{88} 450 \item \spxentry{VDW\sphinxhyphen{}14\sphinxhyphen{}SCALE}, \hyperpage{88} 452 \item \spxentry{VDW\sphinxhyphen{}ANNIHILATE}, \hyperpage{88} 453 \item \spxentry{VDW\sphinxhyphen{}CORRECTION}, \hyperpage{88} 454 \item \spxentry{VDW\sphinxhyphen{}CUTOFF}, \hyperpage{88} 455 \item \spxentry{VDW\sphinxhyphen{}LAMBDA}, \hyperpage{88} 456 \item \spxentry{VDW\sphinxhyphen{}LIST}, \hyperpage{88} [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/NAMD/test/dipeptide/save/ |
H A D | apbs-md.out.save | 82 Info: SCNB (VDW SCALING) 2 92 Info: 0 VDW 138 … ANGLE DIHED IMPRP ELECT VDW BOUNDARY … 170 … ANGLE DIHED IMPRP ELECT VDW BOUNDARY … 202 … ANGLE DIHED IMPRP ELECT VDW BOUNDARY … 234 … ANGLE DIHED IMPRP ELECT VDW BOUNDARY … 266 … ANGLE DIHED IMPRP ELECT VDW BOUNDARY … 298 … ANGLE DIHED IMPRP ELECT VDW BOUNDARY … 330 … ANGLE DIHED IMPRP ELECT VDW BOUNDARY … 362 … ANGLE DIHED IMPRP ELECT VDW BOUNDARY … [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/tools/eff/ |
H A D | radii.vmd | 202 #mol modstyle 0 [molinfo top] VDW 0.2 32.0 211 # switch default rep to VDW. 212 mol default style VDW 216 mol modstyle 0 $molid VDW 2.0 32.0 221 mol modstyle 1 $molid VDW 0.4 32.0 226 mol modstyle 2 $molid VDW 0.4 32.0
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/imd/ |
H A D | melt_imd-demo.vmd | 7 mol representation VDW 0.400000 8.000000 14 mol representation VDW 0.600000 8.000000
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/dports/science/siesta/siesta-4.1.5/Tests/graphite_vdw_df/ |
H A D | graphite_vdw_df.fdf | 3 SystemName Graphite. VDW-DF. Unconverged test. 29 XC_functional VDW
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/dports/science/jmol/jmol-14.32.7/src/org/jmol/api/ |
H A D | JmolDataManager.java | 5 import org.jmol.c.VDW; 37 String getDefaultVdwNameOrData(VDW type, BS bs); in getDefaultVdwNameOrData()
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/dports/science/siesta/siesta-4.1.5/Tests/ar2_vdw/ |
H A D | ar2_vdw.fdf | 3 SystemName Argon dimer. VDW-DF. Unconverged test. 29 XC.functional VDW
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/dports/science/openbabel/openbabel-3.1.1/test/pdb_ligands_sdf/ |
H A D | 5vdw_9by.sdf | 3 Coordinates from PDB:5VDW:A:602 Model:1 without hydrogens 87 5VDW
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/dports/emulators/mess/mame-mame0226/src/devices/video/ |
H A D | huc6270.cpp | 74 VDW = 0x0D, enumerator 341 m_vert_state = v_state::VDW; in next_vert_state() 347 case v_state::VDW: in next_vert_state() 414 if ( m_vert_state == v_state::VDW ) in next_pixel() 707 case VDW: /* vertical display register LSB */ in write() 800 case VDW: /* vertical display register MSB */ in write()
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/dports/emulators/mame/mame-mame0226/src/devices/video/ |
H A D | huc6270.cpp | 74 VDW = 0x0D, enumerator 341 m_vert_state = v_state::VDW; in next_vert_state() 347 case v_state::VDW: in next_vert_state() 414 if ( m_vert_state == v_state::VDW ) in next_pixel() 707 case VDW: /* vertical display register LSB */ in write() 800 case VDW: /* vertical display register MSB */ in write()
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/dports/science/siesta/siesta-4.1.5/Src/SiestaXC/ |
H A D | atomxc.F90 | 234 GGA, GGAfunc, VDW, VDWfunc local 282 VDW = .false. 285 VDW = .true. 376 if (VDW) then 633 if (VDW) then 657 if (VDW) then
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/dports/science/libgridxc/libgridxc-libgridxc-0.9.6/src/ |
H A D | atomxc.F90 | 138 GGA, GGAfunc, VDW, VDWfunc local 191 VDW = .false. 194 VDW = .true. 329 if (VDW) then 605 if (VDW) then 629 if (VDW) then
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/dports/science/jmol/jmol-14.32.7/src/org/jmol/shapebio/ |
H A D | Trace.java | 28 import org.jmol.c.VDW; 142 VDW.AUTO); in setPutty()
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/dports/science/jmol/jmol-14.32.7/src/org/jmol/modelset/ |
H A D | Atom.java | 42 import org.jmol.c.VDW; 271 r = getADPMinMax(rd.vdwType == VDW.ADPMAX); in calculateMad() 525 public float getVanderwaalsRadiusFloat(Viewer vwr, VDW type) { in getVanderwaalsRadiusFloat() 543 private VDW getVdwType(VDW type) { in getVdwType() 550 if (type == VDW.AUTO_JMOL) in getVdwType() 551 type = VDW.AUTO_BABEL; in getVdwType() 564 float getVolume(Viewer vwr, VDW vType) { in getVolume() 1301 return getVanderwaalsRadiusFloat(vwr, VDW.AUTO); in atomPropertyFloat() 1326 return getVolume(vwr, VDW.AUTO); in atomPropertyFloat()
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/ |
H A D | js | 197 else if (x == 'VDW') 198 protein.surface = $3Dmol.SurfaceType.VDW; 248 else if (x == 'VDW') 249 protein.surface = $3Dmol.SurfaceType.VDW;
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