Hello community, I'm trying to create a topology for a molecule using the MARTINI force field which is a coarse-grain (CG) forcefield. I understand that to optimize the bonded parameters, one needs to model the AA version and extract the equilibrium angle and force constants. As is said in the MARTINI manual, an example is "the angle distribution function of a CG triplet can be directly compared to the distribution function obtained from the AA simulation of the centers of mass of the corresponding atoms".
Once you find the pseudo-CG beads from the AA model, I see how you would get the equilibrium parameters, but not the force constants. Is it simply taking the bonded potentials from the AA simulation and have them matched to the CG bonded potentials by changing the force constants so they have the same potential? Is it necessary to use the Boltzmann Inversion Approach? Thank you for your help! -- Best regards, Fabian F. Casteblanco Rutgers University -- Chemical Engineering -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
