On Thu, 30 Apr 2009 13:40:58 -0500
ROHIT MALSHE <mal...@wisc.edu> wrote:
Hi all,
I want to simulate a molecule which has many benzene rings attached to each
other. However I want to coarsegrain the system a lot !!
Did you look at the Martini CG force field. It should be help full.
You can google it.
I want to represent the center of masses of benzene rings with point masses.
For all the parameters, such as bonds, angles, dihedrals I can use similar
parameters as these are very rigid molecules but I am confused what Lennard
Jones parameters should I use for these super atoms !
Can someone suggest how I can iteratively do that starting from a first
guess ?
Any suggestions are most welcome !
__________________________________________________________________________________________________________
Rohit Malshe 1112,
Engineering Hall Tel :001 608 262 3370
Graduate Student 1415,
Engineering Drive Email: mal...@wisc.edu
Chemical and Biological Engineering Madison, WI.
University of Wisconsin-Madison USA USA- 53726
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-----------------------------------------------------
XAvier Periole - PhD
- Molecular Dynamics Group -
Computation and NMR
University of Groningen
The Netherlands
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