tx258/lammps-gran-kokkos
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added pair coeffs

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alphataubio
2024-08-24 05:28:38 -04:00
parent 40cae6e79a
commit 37c312bf8a
1 changed files with 17 additions and 4 deletions
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21
tools/charmm36/charmm36.py
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@ -88,8 +88,18 @@ for prm in prms:
improper.update( {"{}-{}-{}-{}".format(match.group(1),match.group(2),match.group(3),match.group(4)) :
"{} {}".format(match.group(5),match.group(6))} )
file.close()
match = re.search(r"^(\w+)\s+0.0+\s+-(\d+.\d+)\s+(\d+.\d+).*", line)
if( match != None ):
pair.update( {match.group(1) :
"{} {:.15} {} {:.15}".format(match.group(2),float(match.group(3))*1.7817974362806774,match.group(2),float(match.group(3))*1.7817974362806774)} )
match = re.search(r"^(\w+)\s+0.0+\s+-(\d+.\d+)\s+(\d+.\d+)\s+0.0\s+-(\d+.\d+)\s+(\d+.\d+).*", line)
if( match != None ):
pair.update( {match.group(1) :
"{} {:.15} {} {:.15}".format(match.group(2),float(match.group(3))*1.7817974362806774,match.group(4),float(match.group(5))*1.7817974362806774)} )
file.close()
#44 atoms
#11 atom types
@ -182,7 +192,10 @@ for v in improper.values():
print(" ", i, v)
i+=1
# -------- Pair Coeffs --------
print( "\nPair Coeffs\n" )
i=1
for k in mass.keys():
print(" ", i, pair[k])
i+=1