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Related to create coarse grained model of molecule
- satnamphysics
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10 years 7 months ago #2078
by satnamphysics
Related to create coarse grained model of molecule was created by satnamphysics
Hi,
I have to simulate curcumin in martini coarse grained force field. I have all atom structure of it. I have to convert it into martini coarse grained . Please help me to convert it..I shall be thankful to you for this.
I have to simulate curcumin in martini coarse grained force field. I have all atom structure of it. I have to convert it into martini coarse grained . Please help me to convert it..I shall be thankful to you for this.
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- Clement
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10 years 7 months ago #2098
by Clement
Replied by Clement on topic Related to create coarse grained model of molecule
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- satnamphysics
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10 years 7 months ago #2117
by satnamphysics
Replied by satnamphysics on topic Related to create coarse grained model of molecule
I have to do diffusion simulation . I want to know that I have to bother about force constant or not??
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- Clement
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10 years 7 months ago - 10 years 7 months ago #2129
by Clement
Replied by Clement on topic Related to create coarse grained model of molecule
Whatever the type of simulations you want to do (i.e. atomistic or coarse-grained), you have to build a force field for your compound.
And I'm afraid you're mixing stuff here, or I'm not sure of what you're asking: the "force constants" we're mentioning here and there are related to the quadratic potential used to constrained the bond lengths/angles to specific values. What you want to study is a different matter, and requires a complete description (bond lengths/angles and thus determination of the corresponding force constants) of your molecule.
And I'm afraid you're mixing stuff here, or I'm not sure of what you're asking: the "force constants" we're mentioning here and there are related to the quadratic potential used to constrained the bond lengths/angles to specific values. What you want to study is a different matter, and requires a complete description (bond lengths/angles and thus determination of the corresponding force constants) of your molecule.
Last edit: 10 years 7 months ago by Clement.
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- helgi
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10 years 7 months ago #2160
by helgi
Replied by helgi on topic Related to create coarse grained model of molecule
Hello, hello, I just resized you want to make a Martini force field for curcumin. We have already made Martini force fields for a few phytochemicals, including curcumin. They are not very polished and the paper is not out yet so we have not added them to the website but if you are interested send me an e-mail < h.i.ingolfsson -at- rug.nl > and I will forward you the curcumin Martini files.
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- satnamphysics
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10 years 7 months ago #2255
by satnamphysics
Replied by satnamphysics on topic Related to create coarse grained model of molecule
Hi Helgi ,
Thanks for your favor. I have sent a mail to you for martini files for curcumin .My email id is This email address is being protected from spambots. You need JavaScript enabled to view it.. Thanks In advance......
Thanks for your favor. I have sent a mail to you for martini files for curcumin .My email id is This email address is being protected from spambots. You need JavaScript enabled to view it.. Thanks In advance......
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