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Fist: Add IMPROPERS keyword to CHARMM parser

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Ole Schütt 2023-08-30 10:24:23 +02:00 • committed by Ole Schütt
parent ebc1004aee
commit 26828f2f1c
1 changed files with 3 additions and 2 deletions
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5
src/force_fields_ext.F
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@ -322,10 +322,10 @@ CONTAINS
CHARACTER(LEN=default_string_length) :: label, string, string2, string3, string4
CHARACTER(LEN=default_string_length), DIMENSION(1) :: bond_section
CHARACTER(LEN=default_string_length), &
DIMENSION(19) :: avail_section
CHARACTER(LEN=default_string_length), DIMENSION(2) :: angl_section, impr_section, &
nbon_section, thet_section
CHARACTER(LEN=default_string_length), &
DIMENSION(20) :: avail_section
INTEGER :: dummy, handle, ilab, iw, nbend, nbond, &
nimpr, nnonbond, nonfo, ntorsion, nub
LOGICAL :: found
@ -350,6 +350,7 @@ CONTAINS
avail_section(15) = "DIHEDRALS"
avail_section(5) = "PHI"; thet_section(2) = avail_section(5)
avail_section(6) = "IMPROPER"; impr_section(1) = avail_section(6)
avail_section(20) = "IMPROPERS"
avail_section(7) = "IMPH"; impr_section(2) = avail_section(7)
avail_section(16) = "IMPHI"
avail_section(8) = "NONBONDED"; nbon_section(1) = avail_section(8)