normal parametrize new lipids

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2 weeks 2 days ago #7477 by paola82
paola82 created the topic: parametrize new lipids
Hi,

I need to parametrize a cholesterol derivative, an oxysterol. I tried to use the auto_martini script, but the number of atoms is too big (29) and the script crashes.

I also would like to use the parameter of the standard cholesterol and add the terminal group. Are there any scripts to parametrize new lipids or shall I play with the auto_martini for part of the molecule to patch into the cholesterol parameters?
I am a bit worried to make a mess.

Best,

Paola

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1 week 5 days ago #7481 by peterkroon
peterkroon replied the topic: parametrize new lipids
Hey,

There is currently no magic script available to make new topologies. In the Martini group we make all our topologies by hand (and we didn't actually make auto_martini). But especially since you can base it off of an existing molecule it shouldn't be too hard.

Peter

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