vinothkumar mohanakrishnan wrote:
Hi all
I have a diffculty in adding multiple molecules of hexane to my box. my
box size is 4.72*2.36*2.36 (nm) according to my number density
calculations the box should fit 124 molecules of hexane whereas it adds
only 76 molecules to the box below is my command. i had evev tried with
-try command but without sucess.
genbox -cp hexane-box.gro -ci hexane.gro -p hexane.top -o
hexane-multi.gro -nmol 124 -seed 1268
If you're not getting all the molecules you want, then genbox is unable to find
sufficient space for them. Try a larger box, then equilibrate.
-Justin
Regards
Vinoth
--
========================================
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
