Dear Justin, Thanks for replying. The table mentions only a few unit cell type. I am using a monclinic unit cell. Do you know how these box vectors have been derived.
thanks vishal On Tue, Feb 2, 2010 at 11:26 AM, Justin A. Lemkul <[email protected]> wrote: > > > Vishal Agarwal wrote: > >> Dear gmx-users, >> >> I am new to GROMACS. Can anyone tell me what does the last line in .gro >> file stands for ? >> >> The manual mentions >> "box[X][X],box[Y][Y],box[Z][Z], >> box[X][Y],box[X][Z],box[Y][X],box[Y][Z],box[Z][X],box[Z][Y]" >> >> Can anyone explain what each of these mean in terms of cell parameters ? >> >> > The last line contains the box vectors. Specifics in terms of unit cell > geometry are given in the manual, Table 3.1 and section 3.2.1. > > -Justin > > Thanks, >> vishal >> >> > -- > ======================================== > > 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 [email protected] > http://lists.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 > -- Regards *********************************************** Vishal Agarwal Research Scholar University of Massachusetts, Amherst *********************************************** 'Your only obligation in any lifetime is to be true to yourself." ---Richard Bach
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