| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/regtest-8/ |
| H A D | water.gtop | 63 # IBH, JBH: atom sequence numbers of atoms forming a bond
65 # IBH JBH ICBH
72 # IBH, JBH: atom sequence numbers of atoms forming a bond
74 # IBH JBH ICBH
90 # IBH JBH KTH ICTH
99 # IBH JBH KTH ICTH
140 # IBH JBH KTH LTH ICPH
148 # IBH JBH KTH LTH ICPH
|
| H A D | ala-wat.gtop | 97 # IBH, JBH: atom sequence numbers of atoms forming a bond
99 # IBH JBH ICBH
111 # IBH, JBH: atom sequence numbers of atoms forming a bond
113 # IBH JBH ICBH
145 # IBH JBH KTH ICTH
167 # IBH JBH KTH ICTH
235 # IBH JBH KTH LTH ICPH
278 # IBH JBH KTH LTH ICPH
|
| /dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/regtest-8/ |
| H A D | water.gtop | 63 # IBH, JBH: atom sequence numbers of atoms forming a bond
65 # IBH JBH ICBH
72 # IBH, JBH: atom sequence numbers of atoms forming a bond
74 # IBH JBH ICBH
90 # IBH JBH KTH ICTH
99 # IBH JBH KTH ICTH
140 # IBH JBH KTH LTH ICPH
148 # IBH JBH KTH LTH ICPH
|
| H A D | ala-wat.gtop | 97 # IBH, JBH: atom sequence numbers of atoms forming a bond
99 # IBH JBH ICBH
111 # IBH, JBH: atom sequence numbers of atoms forming a bond
113 # IBH JBH ICBH
145 # IBH JBH KTH ICTH
167 # IBH JBH KTH ICTH
235 # IBH JBH KTH LTH ICPH
278 # IBH JBH KTH LTH ICPH
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/sirius/ |
| H A D | sirmp2.F | 1318 IBH = IPHORD(IH)
1326 H2D(INP,IBH) = MP2_SCALEFAC(1)*H2M(INP,IBH) / ENMANB
1328 H2D(INP,IBH) = ( MP2_SCALEFAC(1)*H2M(INP,IBH)
1345 H2D(INP,IBH) = -ENMANB/H2M(INP,IBH) *
1355 H2D(INP,IBH) = ( D2*H2M(INP,IBH) - H2PHD(IP,IH,IAHMP))
1359 TVALUE = TVALUE + H2D(INP,IBH)*H2D(INP,IBH)
1361 * H2D(INP,IBH).NE.D0 .AND. H2M(INP,IBH).NE.D0) THEN
1365 * ENMANB,H2D(INP,IBH),H2M(INP,IBH)
1371 EMP2 = EMP2 + H2M(INP,IBH) * H2D(INP,IBH)
1378 H2M(INP,IBH) = H2M(INP,IBH)/ENMANB
[all …]
|
| /dports/science/openbabel/openbabel-3.1.1/test/pdb_ligands_sdf/ |
| H A D | 5ibh_69r.sdf | 3 Coordinates from PDB:5IBH:A:405 Model:1 without hydrogens
120 5IBH
|
| H A D | 4bqr_ibh.sdf | 116 IBH
|
| /dports/science/aircraft-datcom/aircraft-datcom-ed877bb/src/ |
| H A D | iniz.f | 8 COMMON /IBH/ PBH, Z(144) common
|
| H A D | dely.f | 7 COMMON / IBH / PBH, THN(60),CAM(60) common
|
| H A D | hortyw.f | 13 COMMON /IBH/ PBH,BH(380) common
|
| H A D | seco.f | 5 COMMON / IBH / PBH, THN(60),CAM(60),A0,XC,MCC,CLCC,XAC(20) common
|
| H A D | coord4.f | 9 COMMON / IBH / PBH, THN(60),CAM(60) common
|
| H A D | seci.f | 10 COMMON / IBH / PBH, THN(60),CAM(60) common
|
| H A D | wbtra.f | 16 COMMON /IBH/ PBH,BH(380) common
|
| H A D | storxm.f | 12 COMMON /IBH/ PBH, AFIG13(121), AFIG14(121) common
|
| H A D | m23o27.f | 13 COMMON /IBH/ PBH, BH(380) common
|
| H A D | initz1.f | 14 COMMON /IBH/ PBH, BH(380) common
|
| H A D | cleara.f | 12 COMMON /IBH/ PBH, AFIG13(121), AFIG14(121) common
|
| H A D | readxm.f | 12 COMMON /IBH/ PBH, AFIG13(121), AFIG14(121) common
|
| H A D | supcm0.f | 6 COMMON /IBH/ PBH, BH(380) common
|
| H A D | xnam8.f | 6 COMMON /IBH/ A6D(363) common
|
| H A D | tracm0.f | 6 COMMON /IBH/ PBH, BH(380) common
|
| H A D | xycord.f | 10 COMMON / IBH / PBH, THN(60),CAM(60) common
|
| H A D | trancd.f | 12 COMMON /IBH/ PBH, BH(380) common
|
| /dports/biology/molden/molden5.8/plush/ |
| H A D | IBH | 1 mol="IBH" Charge="0"
|