[gmx-users] Optimization of the box size during an energy minimization?

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? Thanks! Ting -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org

Re: [gmx-users] Optimization of the box size during an energy minimization?

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 mailto:mark.abra...@anu.edu.au>> wrote: On 24/12/2010 5:17 AM, MyLinkka wrote: Does anybody know if it is possi

Re: [gmx-users] Optimization of the box size during an energy minimization?

x27;t find the solution after a quick browsing the manual. I'm sorry that I do not intend to spend too much time on learning Gromacs. Thank you for understanding! Ting On 12/23/2010 10:36 PM, Mark Abraham wrote: On 24/12/2010 5:17 AM, MyLinkka wrote: Does anybody know if it is p

Re: [gmx-users] Optimization of the box size during an energy minimization?

that Gromacs is not doing this task. Thanks! Ting Li On 12/25/2010 3:41 PM, Justin A. Lemkul wrote: MyLinkka wrote: Yeah! Energy minimization with pressure coupling. Is this possible? No. There are no velocities in EM, and hence no kinetic energy, no virial, and thus no pressure cou

Re: [gmx-users] Optimization of the box size during an energy minimization?

emkul wrote: MyLinkka wrote: Hi Justin, Thanks for your answer! As far as I understood, the virial expression of pressure has two parts, the kinetic energy contribution and the potential energy contribution. Even when temperature is undefined or zero, the product of pair force and distance between