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 !!
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
__________________________________________________________________________________________________________
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
