[gmx-users] simulation of water

Justin Lemkul jalemkul at vt.edu
Fri Feb 2 16:26:37 CET 2018

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

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

jalemkul at vt.edu | (540) 231-3129


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