Thanks, Sir this is the difference between these simulations, ntwx=100 and
1000, Can I equalize both trajectories files by (multiplying) or I have to
rerun the simulation with similar parameters?
Kind Regards
On Thu, Jul 19, 2018 at 10:40 PM Daniel Roe <daniel.r.roe.gmail.com> wrote:
> What was the value of ntwx in each simulation?
>
> -Dan
>
> On Thu, Jul 19, 2018 at 1:08 PM, Rana Rehan Khalid <rrkhalid.umich.edu>
> wrote:
> > Dear Amber Users
> >
> > I performed 4 simulations for 30 ns. The total number of steps 15000000
> and
> > dt=.002. When I employed CPPTRAJ .out file, I observed that
> >
> > co2.mdcrd' is an AMBER trajectory, Parm final_solv.prmtop (Orthogonal
> box)
> > (reading 2500 of 2500)
> >
> > while the total number of steps = 2500000 among these only 2500 read.
> (cuda)
> >
> > while the other three simulations the CPPTRAJ read 25000 of 25000.
> (sander)
> >
> > Three ran with basic sander while one system simulation performed through
> > cuda version.
> >
> > KInd Regards
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>
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Received on Thu Jul 19 2018 - 16:00:02 PDT
