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insane.py charge update
- flaviyan
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8 years 3 months ago - 8 years 3 months ago #5352
by flaviyan
insane.py charge update was created by flaviyan
Hi,
In the insane.py script the list for charge determination needs to be update to include all the charged lipids, currently only a few are included
# Lists for automatic charge determination
charges = {"ARG":1, "LYS":1, "ASP":-1, "GLU":-1, "DOPG":-1, "POPG":-1, "DOPS":-1, "POPS":-1, "DSSQ":-1}
This should be
# Lists for automatic charge determination
charges = {"ARG":1, "LYS":1, "ASP":-1, "GLU":-1, "DSSQ":-1, "POPG":-1, "DOPG":-1, "POPS":-1, "DOPS":-1, "OPPG":-1, "JPPG":-1, "JFPG":-1, "DPPI":-1, "POPI":-1, "PIPI":-1, "PAPI":-1, "PUPI":-1, "POP1":-3, "POP2":-5, "POP3":-7, "DPG1":-1, "DXG1":-1, "PNG1":-1, "XNG1":-1, "DPG3":-1, "DXG3":-1, "PNG3":-1, "XNG3":-1, "DPSG":-1, "OPSG":-1, "FPSG":-1, "CDL1":-1, "CDL2":-2}
In the insane.py script the list for charge determination needs to be update to include all the charged lipids, currently only a few are included
# Lists for automatic charge determination
charges = {"ARG":1, "LYS":1, "ASP":-1, "GLU":-1, "DOPG":-1, "POPG":-1, "DOPS":-1, "POPS":-1, "DSSQ":-1}
This should be
# Lists for automatic charge determination
charges = {"ARG":1, "LYS":1, "ASP":-1, "GLU":-1, "DSSQ":-1, "POPG":-1, "DOPG":-1, "POPS":-1, "DOPS":-1, "OPPG":-1, "JPPG":-1, "JFPG":-1, "DPPI":-1, "POPI":-1, "PIPI":-1, "PAPI":-1, "PUPI":-1, "POP1":-3, "POP2":-5, "POP3":-7, "DPG1":-1, "DXG1":-1, "PNG1":-1, "XNG1":-1, "DPG3":-1, "DXG3":-1, "PNG3":-1, "XNG3":-1, "DPSG":-1, "OPSG":-1, "FPSG":-1, "CDL1":-1, "CDL2":-2}
Last edit: 8 years 3 months ago by flaviyan. Reason: color
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