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modeling long chain alcohol
- shomali
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7 years 3 months ago #6768
by shomali
modeling long chain alcohol was created by shomali
Hello everyone
I’m new in CG modeling and of course with MARTINI force field and I’m modeling self-assembly of C18OH long chain alcohol in water with Lammps. i am confused with the mapping that is should do in since the examples I studied were different.is it possible to model this molecule with MARTINI? And if it is I would be so glad if anyone can help me with it.
I’m new in CG modeling and of course with MARTINI force field and I’m modeling self-assembly of C18OH long chain alcohol in water with Lammps. i am confused with the mapping that is should do in since the examples I studied were different.is it possible to model this molecule with MARTINI? And if it is I would be so glad if anyone can help me with it.
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- jbarnoud
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7 years 3 months ago #6968
by jbarnoud
Replied by jbarnoud on topic modeling long chain alcohol
Hi,
One way of simulating such long alcohol would be to take the corresponding alkane and to replace one end by a P1 bead. This is what is done for octanol for instance. You may want to run some tests to validate the model, though.
One way of simulating such long alcohol would be to take the corresponding alkane and to replace one end by a P1 bead. This is what is done for octanol for instance. You may want to run some tests to validate the model, though.
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