Thanks! I get confused because mdout.mdp was different from the output of
gmxdump.
And
Messaggio inviato dal mio ASUS MeMO Pad
Mark Abraham ha scritto:
Ja. No twin-range => no long-range :-)
Mark
On Thu, Oct 24, 2013 at 5:50 PM, wrote:
> I think nstcalclr would only do something if you
Ja. No twin-range => no long-range :-)
Mark
On Thu, Oct 24, 2013 at 5:50 PM, wrote:
> I think nstcalclr would only do something if you have longer range
> interactions to calculate (lr means longer than rlist). Therefore
> something has be longer than rlist for this to happen.
>
> > Hi there,
I think nstcalclr would only do something if you have longer range
interactions to calculate (lr means longer than rlist). Therefore
something has be longer than rlist for this to happen.
> Hi there,
>
> I am using gromacs-4.6.1 with this mdp file:
>
> integrator= md; leap-frog int
Hi there,
I am using gromacs-4.6.1 with this mdp file:
integrator = md; leap-frog integrator
nsteps = 300 ; 6.0 ns
dt = 0.002 ; 2 fs
nstxout = 0 ; save coordinates every 10 ps
nstvout = 0 ; save veloc
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