[gmx-users] Setting total simulation time

[Parker de Waal]

Thanks Mark,

Using the above I ran gmxcheck -f nvt.trr

Here is the resulting out put

Last frame        500 time 1000.000

Item        #frames Timestep (ps)
Step           501    2
Time           501    2
Lambda         501    2
Coords         501    2
Velocities     501    2
Forces           0
Box            501    2

Does this mean I can interpret this as 1 ns of simulation with output every
2 ps?

Also I thought when I assigned values for output at 1000, such as nstxout =
1000, that I would get an write of data every 1 ps?

I'm moderately confused!

Parker


On Mon, Jun 3, 2013 at 11:02 AM, Mark Abraham <mark.j.abraham at gmail.com>wrote:

> Try smaller numbers and periods for a test run, and see the machinery work.
> gmxcheck on the output files is your friend!
>
> Mark
>
>
> On Mon, Jun 3, 2013 at 4:40 PM, Parker de Waal <Parker.deWaal09 at kzoo.edu
> >wrote:
>
> > Hi GMX-users,
> >
> > If I wanted to run a 1 ns simulation take snapshots every 1 ps would
> these
> > be the correct input parameters?
> >
> > Thanks!
> >
> > ; Run parameters
> > integrator      = md
> > nsteps          = 500000
> > dt              = 0.002
> > ; Output control
> > nstxout         = 1000
> > nstvout         = 1000
> > nstenergy       = 1000
> > nstlog          = 1000
> > --
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