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ethanol.lt
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ethanol.lt
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import "oplsaa.lt" # OPLSAA atom types and force field parameters
# Atom type numbers are from the "oplsaa.lt" file
# (located in moltemplate/force_fields/) Excerpt:
#
# @atom:80 charge -0.18 mass 12.011 # "Alkane CH3-"
# @atom:85 charge 0.06 mass 1.008 # "Alkane H-C"
# @atom:96 charge -0.683 mass 15.999 # "Alcohol -OH"
# @atom:97 charge 0.418 mass 1.008 # "Alcohol -OH"
# @atom:99 charge 0.145 mass 12.011 # "Alcohol CH3OH & RCH2OH"
# @atom:118 charge 0.06 mass 1.008 # "Diol & Triol H-COH"
Ethanol inherits OPLSAA {
# atomID molID atomTyle charge X Y Z
write('Data Atoms') {
$atom:o $mol:. @atom:96 0.0 1.2322305822 -0.2731895077 -0.1276123902
$atom:h $mol:. @atom:97 0.0 1.2473876659 -0.8998737590 0.6150681570
$atom:c1 $mol:. @atom:99 0.0 0.0849758188 0.5590385475 0.0510545434
$atom:h11 $mol:. @atom:118 0.0 0.1506137362 1.1200249874 0.9943015309
$atom:h12 $mol:. @atom:118 0.0 0.1316093068 1.2841805400 -0.7645223601
$atom:c2 $mol:. @atom:80 0.0 -1.2129704155 -0.2295285634 -0.0097156258
$atom:h21 $mol:. @atom:85 0.0 -1.2655910941 -0.9539857247 0.8097953440
$atom:h22 $mol:. @atom:85 0.0 -1.2737541560 -0.7748626513 -0.9540587845
$atom:h23 $mol:. @atom:85 0.0 -2.0801425360 0.4329727646 0.0722817289
}
# Charges will be assigned by OPLSAA, so we can leave them 0.0 here.
#
# (The "." in "$mol:." refers to this molecule-object's molecule-ID number.
# The "." simply means this molecule is not a part of a larger molecule.)
write('Data Bond List') {
$bond:oh $atom:o $atom:h
$bond:c1hO $atom:c1 $atom:o
$bond:c1h11 $atom:c1 $atom:h11
$bond:c1h12 $atom:c1 $atom:h12
$bond:c1c2 $atom:c1 $atom:c2
$bond:c2h21 $atom:c2 $atom:h21
$bond:c2h22 $atom:c2 $atom:h22
$bond:c2h23 $atom:c2 $atom:h23
}
} # Ethanol