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parametrize new lipids
- paola82
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6 years 3 months ago #7477
by paola82
parametrize new lipids was created by paola82
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
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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- peterkroon
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6 years 3 months ago #7481
by peterkroon
Replied by peterkroon on 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
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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