Yeah! Energy minimization with pressure coupling. Is this possible?
Ting On 12/24/2010 5:04 AM, Terry wrote:
On Fri, Dec 24, 2010 at 5:36 AM, Mark Abraham <mark.abra...@anu.edu.au <mailto:mark.abra...@anu.edu.au>> wrote: On 24/12/2010 5:17 AM, MyLinkka wrote:Does anybody know if it is possible to optimize the box size during an energy minimization in Gromacs?Optimize for what criterion?Can I make pressure coupling if it's possible?Do you mean energy minimization with pressure coupling? Terry Sure, that's in the manual and covered in tutorials. MarkIs there a workaround if there is no direct way? Thanks! Ting-- gmx-users mailing list gmx-users@gromacs.org <mailto: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 <mailto:gmx-users-requ...@gromacs.org>. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
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