Hi, I am afraid that this is a silly, easy question. But, when I search around, I cannot seem to find the answer. I am sorry to bother you.
My question is, is there a Gromacs utility to calculate the center of mass of a molecule? For example, I would like to see how the x, y, and z positions of the center of mass of a particular molecule vary over time. g_dist computes the distance and distance vector between the center of masses of 2 groups, but I would like the centers of masses themselves, not the vector between them. Thank you kindly. Andrew DeYoung Carnegie Mellon University -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users 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
