On Wed, Sep 6, 2017 at 5:36 AM, Seera Suryanarayana <paluso...@gmail.com> wrote:
> Dear gromacs users, > > I have gone through one gromacs tutorial of md simulation in solvent. Where > they mentioned that successive removal of position restrain. In other words > first they have done NPT ensemble with 1000 1000 1000 energy constants, > then re executed the NPT ensemble with 100 100 100 energy constants and > finally third time they ran the NPT ensemble with 10 10 10 energy > constants. After this run they have stated the real MD production run with > position restraint. But I have done NPT ensemble only with 1000 1000 1000 > force constant and then I removed the complete position restrains before MD > production run. My question comes here, Is there any difference between > their methodology and my methodology? > > Thanks in advance > Surya > Graduate student > India. > Hard to know since we don't know what your system is or why you are using position restraints and then removing them. Have you contacted the author of the tutorial? -- James "Wes" Barnett Postdoctoral Research Scientist Department of Chemical Engineering Kumar Research Group <http://www.columbia.edu/cu/kumargroup/> Columbia University w.barn...@columbia.edu http://wbarnett.us -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
