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normal Charges for CDL1 and CDL2 in insane.py

  • pradyumn
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3 years 11 months ago #8542 by pradyumn
Charges for CDL1 and CDL2 in insane.py was created by pradyumn
Hi

The insane.py script treat CDL1 and CDL2 as neutral and do not add the counter ions.

charges = {"ARG":1, "LYS":1, "ASP":-1, "GLU":-1, "DOPG":-1, "POPG":-1, "DOPS":-1, "POPS":-1, "DSSQ":-1, "CDL1":-1, "CDL2":-2}

Is this the right place to include these changes?
It worked in my case.

Thanks and Regards
Pradyumn

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3 years 11 months ago #8543 by bart
Replied by bart on topic Charges for CDL1 and CDL2 in insane.py
It is :D

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3 years 11 months ago #8544 by pradyumn
Replied by pradyumn on topic Charges for CDL1 and CDL2 in insane.py
Thanks Bart. I hope this bug will be rectified in the the script available on site :)

Thanks and Regards
Pradyumn

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3 years 11 months ago #8545 by bart
Replied by bart on topic Charges for CDL1 and CDL2 in insane.py
Probably not, the script is still python2 and the neutral option is a bit shady anyway. Much better would be if it checks for ITP files and grabs the charge from there. This was more a quick implementation to support some lipids. However, whenever someone would make a custom charge lipid, you would run into the same issues. Maybe it would be better to remove the neutral option completely in this script. Anyway, cheers and nice that you have it working :D

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3 years 11 months ago #8546 by pradyumn
Replied by pradyumn on topic Charges for CDL1 and CDL2 in insane.py
Got it. I will also check one more if everything is working fine for me.

Thanks
Pradyumn

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