On Thu, 23 Dec 2010 19:17:04 +0100 MyLinkka <mylin...@gmail.com> wrote: > Does anybody know if it is possible to optimize the box size > during an energy minimization in Gromacs? > > Can I make pressure coupling if it's possible? > Is there a workaround if there is no direct way?
On a related topic, if your startup configuration is far from the equilibrium density, stabilizing it via MD might take ages. I used an algorithm of repeated EM and box scaling to prepare the MD run input for J. Phys. Chem. B, 2010, 114 (19), pp 6426–6436 (description in the Appendix). -- ------------------------------------------------------ Mr. Jussi Lehtola, M. Sc., Doctoral Student Department of Physics, University of Helsinki, Finland jussi.leht...@helsinki.fi ------------------------------------------------------ Jussi Lehtola, FM, Tohtorikoulutettava Fysiikan laitos, Helsingin Yliopisto jussi.leht...@helsinki.fi, p. 191 50632 ------------------------------------------------------ -- 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
