In my own, I want to simulate POPC-water and then insert a protein in it. Then run a new simulation for my new system. I got the starting structure from Prof.Klauda website. Then dear Peter provides this link to get some useful files: http://uab.hyperfine.info/~pcl/files/popc36/ Regarding to the pblished paper, written by Peter, NPT equilibration had been done. I also followed them and did the NPT. But now, I'm wondering when NPT is needed to be done and when NPT & NVT are both needed?
Thanks for your suggestions. Sincerely, Shima ----- Original Message ----- From: Christopher Neale <chris.ne...@mail.utoronto.ca> To: "gmx-users@gromacs.org" <gmx-users@gromacs.org> Cc: Sent: Saturday, October 6, 2012 10:24 AM Subject: [gmx-users] NPT and NVT eqquilibruim - membrane simulation The answer depends on what you are doing and where you got your starting structure. Please provide more information. Generally, if you are in doubt, then do NVT prior to NPT. Nevertheless, going straight to NPT is often ok. -- original message -- I'd like to know if it is necessary to run NVT and NPT equilibrium on a membrane-water system? Would only the NPT be sufficient? How can I understand it? Thanks in advance. Sincerely, Shima -- 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 -- 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