Hello, I have been performing simulations with nanotubes. I read several entries in the gromacs users forum regarding the correctness of the usage of the freeze groups in simulations. However, I am trying to perform NPT simulations at two different temperatures using berendsen and parrinello-rahman barostat respectively freezing the carbon nanotubes and position restraining them at the same time.
I am using refcoord-scaling = com I do not have any information regarding the bonded interactions of the carbon nanotubes since I am freezing and position restraining them anyways. Interestingly, although Berendsen barostat keeps the diameter constant at a fixed value the parrinello-rahman barostat changes the diameter of the nanotube quite significantly at the higher temperatures. Can anyone explain what is going on? -- 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
