[gmx-users] Setting different intial velocities
jalemkul at vt.edu
Wed Aug 30 15:34:55 CEST 2017
On 8/30/17 6:33 AM, Apramita Chand wrote:
> Dear All,
> While doing NVT equilbration, I'm setting gen_seed=-1,gen_vel=yes and
> following it up with NPT equilibration(gen_vel=no) and MD (gen_vel=no).
> So if I want to generate different starting conditions by giving initial
> velociies differently, I should modify my NVT.mdp file and change the
> gen_seed. Is this procedure correct?
By specifying -1 as the seed, you're telling grompp to use a different
number every time (it's based on the process ID of the command in the
> Is there any standard values to pass on to gen_seed or any number will do?
There is no such thing as a standard value for a random seed.
Justin A. Lemkul, Ph.D.
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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