Hi, I'm not sure if this is an appropriate question for the Gromacs users' mailing list. If it isn't, please forgive me and disregard this message.
I asked this question on Physics Stack Exchange: Why is the canonical (NVT) ensemble often used for molecular dynamics (MD) simulations? My question and an answer are posted here: http://physics.stackexchange.com/questions/31997/why-is-the-canonical-nvt-en semble-often-used-for-classical-molecular-dynam My question is, do you agree with the answer? I'm not sure that I do. The responder seems to imply that it is practically impossible to use periodic boundary conditions in an NPT simulation. But, I think that the algorithms in Gromacs do just this; am I correct in this belief? People do often run _equilibration_ simulations in the NPT ensemble, I think. They do this usually, I think, to obtain the proper density -- the code changes the box dimensions until the proper average pressure is reached. Then, for _production_ simulations, people usually use the NVT ensemble, where the dimensions of the simulation box are held fixed. My question here is, why is the NVT ensemble, rather than the NPT ensemble, typically used for production MD simulations? Do you have any suggestions for helpful reading that I can do on this topic? Thank you for your time! Andrew DeYoung Carnegie Mellon University -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
