Hi, I have been using Gromacs for my MD liquid simulations for about 2 years now, and, of course, it has been working great!
Now, in the current part of my project, I am looking at liquid structure, not dynamics. Of course, one can analyze liquid structure by simply analyzing an MD trajectory. I have run into some difficulties with sampling, however. I could try some "special" sampling techniques (umbrella sampling, replica exchange, etc.), but another thing that has been suggested to me is to try Monte Carlo simulations. Monte Carlo simulations, of course, do not model dynamics, but since I'm only interested in structure at this point, Monte Carlo might be a faster, less computationally expensive way to do sampling of possible liquid structures/configurations. It looks like, according to the Gromacs website, that a Monte Carlo integrator is in the process of being implemented in Gromacs (maybe for version 5.0 or so?). If that is possible and will be funded, that would be great, because I would just like to use my same force field, same parameters as I have for my MD simulations--but just now I want to use Monte Carlo to quickly generate (low-energy/high-probability) configurations. But, until Monte Carlo is implemented in Gromacs, do you have any suggestions of another package that I can use to do MC on my system? Perhaps there is some MC package out there that is somewhat "similar" to Gromacs, such that maybe I could write scripts to translate my system topology from Gromacs to the MC package? Do you have any experience or advice on Monte Carlo simulations? By the way, I hesitate to even ask questions like "when is this or that feature going to be implemented in Gromacs?", because I know that the development of Gromacs is a huge project and that many people are spending lots of time and resources to continually add features! I am not yet very fluent in C/C++ and am not much of a programmer. I am more of a chemist/simulator. So I just want to thank you all for all your work on making Gromacs what it is! Thanks! Andrew DeYoung Carnegie Mellon University -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
