On 2/1/18 11:41 AM, Negar Parvizi wrote:
Dear all users,
I am new to Gromacs and I want to simulate a box of pure water.I want to know 
is there any tutorial for this simulation with Gromacs? or Could anyone kindly 
help me?

Use gmx genconf -nbox to replicate the existing spc216.gro to create a suitably sized system, then create the topology by hand. #include any parent force field that supports your desired water model, #include the water topology, then create a suitable [system] and [molecules] directive (see Chapter 5 of the PDF manual).

-Justin

--
==================================================

Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalem...@vt.edu | (540) 231-3129
http://www.biochem.vt.edu/people/faculty/JustinLemkul.html

==================================================

--
Gromacs Users mailing list

* Please search the archive at 
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!

* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a 
mail to gmx-users-requ...@gromacs.org.

Reply via email to