So, you can easily skip frames:
trajin mytraj.nc 1 last 10
Will read frames using an offset of 10, so if mytraj.nc contains 25000
frames you'll only read 2500 total. However, it shouldn't really
matter that you have different numbers of frames in your trajectories,
it's all data. You may want to get rid of frames e.g. to ensure
uncorrelated samples but otherwise there shouldn't be an issue using
all frames.
Hope this helps,
-Dan
On Thu, Jul 19, 2018 at 6:45 PM, Rana Rehan Khalid <rrkhalid.umich.edu> wrote:
> 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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>> > AMBER.ambermd.org
>> > http://lists.ambermd.org/mailman/listinfo/amber
>>
>> _______________________________________________
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Received on Fri Jul 20 2018 - 07:30:02 PDT
