Hi David, I used to apply NPT to fix the density, how can I get the denisty using NVT?
On 20 April 2011 13:46, David van der Spoel <sp...@xray.bmc.uu.se> wrote: > On 2011-04-20 19.40, Juliette N. wrote: > >> Hello, >> >> I am trying to obtain the density for my system that is exactly >> identical to experimental value but whatever pressure I apply density is >> still off by 3%. >> Is this issue common? >> -- >> Thanks, >> Jennifer N. >> >> Yes, force fields are not perfect. > How about running NVT at the experimental density and measuring the > pressure? > > -- > David van der Spoel, Ph.D., Professor of Biology > Dept. of Cell & Molec. Biol., Uppsala University. > Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. > sp...@xray.bmc.uu.se http://folding.bmc.uu.se > -- > 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 > -- Thanks, Jennifer N.
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