RE: [gmx-users] How to change the box size during simuation
From: "WU Yanbin" <[EMAIL PROTECTED]> Reply-To: Discussion list for GROMACS users To: gmx-users@gromacs.org Subject: [gmx-users] How to change the box size during simuation Date: Tue, 9 Oct 2007 17:40:21 -0500 Hey, Now I'm simulating infinite molecules. I want to change the box size a lit bit every time step so as to induce some stress in this system. Is there any way in gromacs to do this, apart from modifying the code? You can use pressure coupling to apply a stress and induce a strain or you can use the deform option to apply a strain and induce stress. Berk. _ Talk with your online friends with Messenger http://www.join.msn.com/messenger/overview ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Re: [gmx-users] How to change the box size during simuation
You can apply external forces to subsets of atoms, in such a way as to cause your box to shrink by itself. - Original Message From: WU Yanbin <[EMAIL PROTECTED]> To: gmx-users@gromacs.org Sent: Tuesday, October 9, 2007 11:40:21 PM Subject: [gmx-users] How to change the box size during simuation Hey, Now I'm simulating infinite molecules. I want to change the box size a lit bit every time step so as to induce some stress in this system. Is there any way in gromacs to do this, apart from modifying the code? Thanks in advance. Yours Sincerely, WU Yanbin Fussy? Opinionated? Impossible to please? Perfect. Join Yahoo!'s user panel and lay it on us. http://surveylink.yahoo.com/gmrs/yahoo_panel_invite.asp?a=7 ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
