Re: [gmx-users] orientational relaxation
thanks Mark and Tsjerk i got it..! --- On Mon, 4/11/11, Tsjerk Wassenaar wrote: From: Tsjerk Wassenaar Subject: Re: [gmx-users] orientational relaxation To: "Discussion list for GROMACS users" Date: Monday, April 11, 2011, 10:54 PM Hi Daniel, If you want to fix the com position, specify the molecule as comm-grps. If you really don't want movement of the com, and use pressure coupling, first put the molecule at the origin. Hope it helps, Tsjerk On Apr 12, 2011 7:28 AM, "Mark Abraham" wrote: > yes , position restraints of molecules that only allow to orient. What's your question? Most tutorials will use position restraints at some stage. There's theory discussion in the manual. Mark > > regards. > > --- On Mon, 4/11/11, Mark Abraham wrote: >> >> >> From:... -- 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 -Inline Attachment Follows- -- 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 -- gmx-users mailing listgmx-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
Re: [gmx-users] orientational relaxation
Hi Daniel, If you want to fix the com position, specify the molecule as comm-grps. If you really don't want movement of the com, and use pressure coupling, first put the molecule at the origin. Hope it helps, Tsjerk On Apr 12, 2011 7:28 AM, "Mark Abraham" wrote: > yes , position restraints of molecules that only allow to orient. What's your question? Most tutorials will use position restraints at some stage. There's theory discussion in the manual. Mark > > regards. > > --- On Mon, 4/11/11, Mark Abraham wrote: >> >> >> From:... -- gmx-users mailing listgmx-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 -- gmx-users mailing listgmx-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
Re: [gmx-users] orientational relaxation
yes , position restraints of molecules that only allow to orient. What's your question? Most tutorials will use position restraints at some stage. There's theory discussion in the manual. Mark regards. --- On *Mon, 4/11/11, Mark Abraham //* wrote: From: Mark Abraham Subject: Re: [gmx-users] orientational relaxation To: "Discussion list for GROMACS users" Date: Monday, April 11, 2011, 9:10 PM dear users how can i make a orientational relaxation without traslation of molecules center of mass thanks in advances Position restraints? Mark -Inline Attachment Follows- -- 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 -- gmx-users mailing listgmx-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
Re: [gmx-users] orientational relaxation
yes , position restraints of molecules that only allow to orient. regards. --- On Mon, 4/11/11, Mark Abraham wrote: From: Mark Abraham Subject: Re: [gmx-users] orientational relaxation To: "Discussion list for GROMACS users" Date: Monday, April 11, 2011, 9:10 PM dear users how can i make a orientational relaxation without traslation of molecules center of mass thanks in advances Position restraints? Mark -Inline Attachment Follows- -- 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 -- gmx-users mailing listgmx-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
Re: [gmx-users] orientational relaxation
dear users how can i make a orientational relaxation without traslation of molecules center of mass thanks in advances Position restraints? Mark -- gmx-users mailing listgmx-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
[gmx-users] orientational relaxation
dear users how can i make a orientational relaxation without traslation of molecules center of mass thanks in advances -- gmx-users mailing listgmx-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
