diff --git a/tools/charmm36/charmm36.py b/tools/charmm36/charmm36.py index 076700638b..b003046c56 100644 --- a/tools/charmm36/charmm36.py +++ b/tools/charmm36/charmm36.py @@ -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 +