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Searched refs:atmname (Results 1 – 15 of 15) sorted by relevance

/dports/science/tinker/tinker/source/
H A Dreadpdb.f743 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 …]
H A Dxyzpdb.f125 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 …]
H A Dpdbxyz.f360 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dforce_fields_all.F1859 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 …]
H A Dtopology_coordinate_util.F100 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
H A Dforce_fields_util.F412 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), &
H A Dqmmm_init.F664 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
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dforce_fields_all.F1859 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 …]
H A Dtopology_coordinate_util.F100 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
H A Dforce_fields_util.F412 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), &
H A Dqmmm_init.F664 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
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCTools/
H A DPyscfToQmcpack.py223 atmname=str(uniq_atoms[x][0])
226 mylen="S"+str(len(atmname))
228 strList=[atmname]
233 AtmName[0:]=atmname
/dports/science/libghemical/libghemical-3.0.0/src/
H A Dtab_mm_default.cpp2715 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()
/dports/science/libghemical/libghemical-3.0.0/po/
H A Dmk.po1934 #~ msgid "callEXIT : could not determine atmname for 0x"
1935 #~ msgstr "callEXIT: не може да утврди име на атом/atmname за Кис/0x"
H A Dsq.po1975 #~ msgid "callEXIT : could not determine atmname for 0x"