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/dports/science/epte/epte/
H A Dfill_vdw.c300 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()
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/Amber/test/Minimization/
H A Dminim.out.save153 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 …]
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/Amber/test/apbs_min/
H A Dminim.out.save.amber9153 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 …]
H A Dminim.out.save150 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
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/dports/science/jmol/jmol-14.32.7/src/org/jmol/c/
H A DVDW.java28 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()
/dports/science/jmol/jmol-14.32.7/src/org/jmol/atomdata/
H A DRadiusData.java117 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()
/dports/science/libgridxc/libgridxc-libgridxc-0.9.6/Testers/Reference/
H A Dtest2.out2 funcs= VDW
6 funcs= VDW
13 funcs= VDW
20 funcs= VDW
/dports/science/siesta/siesta-4.1.5/Src/SiestaXC/Testers/Reference/
H A Dtest2.out2 funcs= VDW
6 funcs= VDW
13 funcs= VDW
20 funcs= VDW
/dports/science/libgridxc/libgridxc-libgridxc-0.9.6/docs/pages/02_user_guide/02_api/
H A Dfunctionals.md10 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)
/dports/science/tinker/tinker/doc/sphinx/tinker/_build/latex/
H A Dtinkerusersguide.idx105 \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}
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H A Dtinkerusersguide.ind121 \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}
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/NAMD/test/dipeptide/save/
H A Dapbs-md.out.save82 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/tools/eff/
H A Dradii.vmd202 #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
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/imd/
H A Dmelt_imd-demo.vmd7 mol representation VDW 0.400000 8.000000
14 mol representation VDW 0.600000 8.000000
/dports/science/siesta/siesta-4.1.5/Tests/graphite_vdw_df/
H A Dgraphite_vdw_df.fdf3 SystemName Graphite. VDW-DF. Unconverged test.
29 XC_functional VDW
/dports/science/jmol/jmol-14.32.7/src/org/jmol/api/
H A DJmolDataManager.java5 import org.jmol.c.VDW;
37 String getDefaultVdwNameOrData(VDW type, BS bs); in getDefaultVdwNameOrData()
/dports/science/siesta/siesta-4.1.5/Tests/ar2_vdw/
H A Dar2_vdw.fdf3 SystemName Argon dimer. VDW-DF. Unconverged test.
29 XC.functional VDW
/dports/science/openbabel/openbabel-3.1.1/test/pdb_ligands_sdf/
H A D5vdw_9by.sdf3 Coordinates from PDB:5VDW:A:602 Model:1 without hydrogens
87 5VDW
/dports/emulators/mess/mame-mame0226/src/devices/video/
H A Dhuc6270.cpp74 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()
/dports/emulators/mame/mame-mame0226/src/devices/video/
H A Dhuc6270.cpp74 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()
/dports/science/siesta/siesta-4.1.5/Src/SiestaXC/
H A Datomxc.F90234 GGA, GGAfunc, VDW, VDWfunc local
282 VDW = .false.
285 VDW = .true.
376 if (VDW) then
633 if (VDW) then
657 if (VDW) then
/dports/science/libgridxc/libgridxc-libgridxc-0.9.6/src/
H A Datomxc.F90138 GGA, GGAfunc, VDW, VDWfunc local
191 VDW = .false.
194 VDW = .true.
329 if (VDW) then
605 if (VDW) then
629 if (VDW) then
/dports/science/jmol/jmol-14.32.7/src/org/jmol/shapebio/
H A DTrace.java28 import org.jmol.c.VDW;
142 VDW.AUTO); in setPutty()
/dports/science/jmol/jmol-14.32.7/src/org/jmol/modelset/
H A DAtom.java42 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()
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/
H A Djs197 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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