/dports/science/tinker/tinker/source/ |
H A D | readpdb.f | 743 if (atmname .eq. ' HN ') atmname = ' H ' 744 if (atmname .eq. ' D ') atmname = ' H ' 750 if (atmname .eq. '1H ') atmname = ' H1 ' 751 if (atmname .eq. ' HN1') atmname = ' H1 ' 752 if (atmname .eq. ' HT1') atmname = ' H1 ' 753 if (atmname .eq. '2H ') atmname = ' H2 ' 754 if (atmname .eq. ' HN2') atmname = ' H2 ' 755 if (atmname .eq. ' HT2') atmname = ' H2 ' 756 if (atmname .eq. '3H ') atmname = ' H3 ' 757 if (atmname .eq. ' HN3') atmname = ' H3 ' [all …]
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H A D | xyzpdb.f | 125 character*4 atmname local 268 atmname = ' '//name(k) 728 character*4 atmname local 737 pdbatm(npdb) = atmname 1066 character*4 atmname local 1108 atmname = ' H ' 1140 atmname = ' HA2' 1142 atmname = ' H ' 1144 atmname = ' H1 ' 1146 atmname = ' H1 ' [all …]
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H A D | pdbxyz.f | 360 character*4 atmname local 488 atmname = ' N ' 489 if (resname .eq. 'COH') atmname = ' OH ' 490 call findatm (atmname,start,stop,k) 513 atmname = ' CA ' 514 if (resname .eq. 'ACE') atmname = ' CH3' 515 if (resname .eq. 'NME') atmname = ' CH3' 516 call findatm (atmname,start,stop,k)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | force_fields_all.F | 1859 CHARACTER(LEN=default_string_length) :: atmname local 1897 name=atmname) 1901 CALL uppercase(atmname) 2007 name=atmname) 2013 CALL uppercase(atmname) 2020 IF ((inp_info%charge_atm(j)) == atmname) THEN 2078 CALL store_FF_missing_par(atm1=TRIM(atmname), & 2390 name=atmname) 2394 CALL uppercase(atmname) 2523 CALL uppercase(atmname) [all …]
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H A D | topology_coordinate_util.F | 100 CHARACTER(LEN=default_string_length) :: atmname local 692 CALL get_atomic_kind(atomic_kind=atomic_kind, name=atmname) 719 CALL get_atomic_kind(atomic_kind=atomic_kind, name=atmname) 723 …IF ((id2str(atom_list(j)%id_name) == atmname) .AND. (qeff == atom_info%atm_charge(first + j - 1)))… 728 IF (id2str(atom_list(j)%id_name) == atmname) THEN
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H A D | force_fields_util.F | 412 CHARACTER(LEN=default_string_length) :: atmname, molname local 453 … name=atmname, qeff=qeff, mass=mass, shell_active=shell_active, shell=shell) 459 IF (iw > 0) WRITE (iw, *) " atom ", iatom, " ", TRIM(atmname), " charge = ", qeff 474 … name=atmname, qeff=qeff, mass=mass, shell_active=shell_active, shell=shell) 479 IF (iw > 0) WRITE (iw, *) " atom ", iatom, " ", TRIM(atmname), &
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H A D | qmmm_init.F | 664 CHARACTER(len=default_string_length) :: atmname, mm_atom_kind local 735 CALL get_atomic_kind(atomic_kind=atomic_kind, name=atmname) 757 CALL get_atomic_kind(atomic_kind=atomic_kind, name=atmname) 758 is_qm = qmmm_ff_precond_only_qm(atmname) 759 IF (TRIM(mm_atom_kind) == atmname) THEN
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | force_fields_all.F | 1859 CHARACTER(LEN=default_string_length) :: atmname local 1897 name=atmname) 1901 CALL uppercase(atmname) 2007 name=atmname) 2013 CALL uppercase(atmname) 2020 IF ((inp_info%charge_atm(j)) == atmname) THEN 2078 CALL store_FF_missing_par(atm1=TRIM(atmname), & 2390 name=atmname) 2394 CALL uppercase(atmname) 2523 CALL uppercase(atmname) [all …]
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H A D | topology_coordinate_util.F | 100 CHARACTER(LEN=default_string_length) :: atmname local 692 CALL get_atomic_kind(atomic_kind=atomic_kind, name=atmname) 719 CALL get_atomic_kind(atomic_kind=atomic_kind, name=atmname) 723 …IF ((id2str(atom_list(j)%id_name) == atmname) .AND. (qeff == atom_info%atm_charge(first + j - 1)))… 728 IF (id2str(atom_list(j)%id_name) == atmname) THEN
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H A D | force_fields_util.F | 412 CHARACTER(LEN=default_string_length) :: atmname, molname local 453 … name=atmname, qeff=qeff, mass=mass, shell_active=shell_active, shell=shell) 459 IF (iw > 0) WRITE (iw, *) " atom ", iatom, " ", TRIM(atmname), " charge = ", qeff 474 … name=atmname, qeff=qeff, mass=mass, shell_active=shell_active, shell=shell) 479 IF (iw > 0) WRITE (iw, *) " atom ", iatom, " ", TRIM(atmname), &
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H A D | qmmm_init.F | 664 CHARACTER(len=default_string_length) :: atmname, mm_atom_kind local 735 CALL get_atomic_kind(atomic_kind=atomic_kind, name=atmname) 757 CALL get_atomic_kind(atomic_kind=atomic_kind, name=atmname) 758 is_qm = qmmm_ff_precond_only_qm(atmname) 759 IF (TRIM(mm_atom_kind) == atmname) THEN
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCTools/ |
H A D | PyscfToQmcpack.py | 223 atmname=str(uniq_atoms[x][0]) 226 mylen="S"+str(len(atmname)) 228 strList=[atmname] 233 AtmName[0:]=atmname
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/dports/science/libghemical/libghemical-3.0.0/src/ |
H A D | tab_mm_default.cpp | 2715 const char * atmname = NULL; in e_UpdateCharges() local 2720 atmname = atm_name_tab[n1].name; in e_UpdateCharges() 2724 if (!atmname) in e_UpdateCharges() 2814 …atch : " << record_index << " != " << index << " (" << resname << "/" << atmname << " 0x" << hex <… in e_UpdateCharges() 2821 if (!strcmp(txtbuff, atmname)) break; in e_UpdateCharges()
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/dports/science/libghemical/libghemical-3.0.0/po/ |
H A D | mk.po | 1934 #~ msgid "callEXIT : could not determine atmname for 0x" 1935 #~ msgstr "callEXIT: не може да утврди име на атом/atmname за Кис/0x"
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H A D | sq.po | 1975 #~ msgid "callEXIT : could not determine atmname for 0x"
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