Hi Justin, Thanks so much for your time.
You make a very good point about NPT. My field (although I am only a second-year graduate student) is physical chemistry, and I am ignorant, unfortunately, of biochemical literature. In physical chemistry, it seems that people almost always use NVT for production simulations, but I am not sure why, because just as in biochemical lab experiments, I would expect NPT to be more realistic -- chemicals (whether it is a pure liquid, like in "my" field, or a solvated biomolecule, like in "your" field) are usually exposed to atmospheric pressure in experiments. In experiments, the volume is usually not fixed, I think. So it makes sense you say that biochemical simulations are typically performed in NPT. I don't know why physical chemistry experiments on, and simulations of, liquids would be any different. I guess then this could be an issue of the field? Are there chemists or physicists reading this that can please provide advice? Best wishes, Andrew DeYoung Carnegie Mellon University -- 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
