krishnakumar wrote:
Hi,
I was wondering if it would be possible to apply positional restraint to
an atom w.r.t an arbitrary coordinate.
Say for eg. I want to constrain the distance between an atom and the
origin(0,0,0) during MD.
Is it possible to do that in GROMACS.
I don't believe there is a way to implement an absolute restraint, nor do I
immediately see why it would be meaningful. You could, however, build your
system so the atom of interest is placed appropriately and simply use position
restraints on it.
-Justin
Thanks
Krishna
___
gmx-users mailing listgmx-users@gromacs.org
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 gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
--
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
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 listgmx-users@gromacs.org
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 gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
