Gale, Ella wrote:
Hi,
I'm using GROMACS-3.2.1 and I notice it has 2 periodic boundary
conditions 'xyz' and 'full'
Could anyone enlighten me as to what the difference in implimentation of
these two options is, please? And also what types of systems they are
designed to work
on.
The 'full' option is not mentioned in the manual.
xyz is faster and not all algorithms are implemented with full.
Bottomline is that you need full only with inifinite crystals or e.g.
crabon nanotubes.
Thank you in advance,
Ella Gale
------------------------------------------------------------------------
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
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
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
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
