Dear Justin, As I got, I need to edit the lipid_posre.itp file. To do so, I need to change numbering of position restraining in lipid_posre.itp file to what they are in their original itp file: In my case popc.itp file. Am I right?
Sincerely, Shima ----- Original Message ----- From: Justin Lemkul <jalem...@vt.edu> To: Shima Arasteh <shima_arasteh2...@yahoo.com>; Discussion list for GROMACS users <gmx-users@gromacs.org> Cc: Sent: Monday, March 25, 2013 11:34 PM Subject: Re: [gmx-users] position restraints On 3/25/13 3:00 PM, Shima Arasteh wrote: > Yes, you are right. Because I have read the include mechanism in website many > times, but I dont undrestand it in deep! :-( > I may need to study more. I would again suggest focusing more on the position restraints contents themselves. Your formulation for #including them is correct. The contents of lipid_posre.itp are not. There is substantial discussion on the topic of position restraints in the manual, as well as the help description of genrestr (especially the part that starts with "WARNING"), which I am willing to bet will solve your issues if you read it carefully. -Justin -- ======================================== Justin A. Lemkul, Ph.D. Research Scientist Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin ======================================== -- 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
