Sorry did not send the email.. was sent by mistake due to some error in the mail box. I apologise.. Ramya
-----Original Message----- From: gmx-users-boun...@gromacs.org [mailto:gmx-users-boun...@gromacs.org] On Behalf Of Justin A. Lemkul Sent: Monday, September 05, 2011 12:49 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] Deuterium order parametr Parthasarathi, Ramya wrote: > Hi, > > > > I am trying to write a code for Deuterium order parameter of DOPC lipid. > I went through the code in gmx_order.c, I did the following, > > > > 1. I took the carbons in the chain, and found its neighbors. > > 2. Took the bilayer normal and found the angle between the bilayer > normal and the -CH molecular axis. > > 3. Took care of the periodic boundary conditions since I use NPT > ensemble. > > > > But the code in gmx_order.c in GROMACS tries to do a lot of things other > than this, as I don't know C or C++ language that it is using, I don't > know what else I am supposed to include. > > > > Can someone please help me? > > My last reply should have given you some indication that your code is wrong, but the purpose of this list is not to critique your coding or teach you how to write programs. You've not given any real specifics on what you're doing aside from a basic outline that suggests the overall workflow is correct. The end result, however, is not, and that's all anyone can tell. You'd be best served trying to learn how g_order works, or otherwise find suitable code in a language with which you are familiar. -Justin -- ======================================== Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar MILES-IGERT Trainee 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 -- 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
