mina Madah wrote:
Dear all
if the gromacs isn't adequate for simulation of BCN graphen , I'd like
to know which simulation package/program is better for this work?
pleas suggest me about it.
Gromacs is perfectly capable of simulating just about anything, but the problem
lies in the fact that there is no default force field that will accommodate your
particular system. You can certainly implement all the necessary parameters,
but that will require substantial knowledge of Gromacs workflows, simulation
protocols, and topologies. Deriving the necessary parameters (if they are not
already available in the literature, though they may be) is what requires the
most work. Parameterization is an advanced topic and requires thorough
knowledge of the underlying force field.
-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
