how many frames do you have in total? How many nanoseconds would that produce using your defined timestep? Number of nanoseconds / number of frames gives you time/frame. With this you should be able to calculate which frame you are looking for.
// Gustaf
> On 12 Mar 2020, at 09:12, Sruthi Sudhakar <sruthisudhakarraji.gmail.com> wrote:
>
> Sir,
> I actually have difficulty in finding out the frame number corresponding to
> a particular nanosecond.
>
> On Thu, Mar 12, 2020 at 1:30 PM Gustaf Olsson <gustaf.olsson.lnu.se> wrote:
>
>> I think ptraj can fix this for you, probably a lot of other tools as well,
>> including VMD and Chimera with GUIs.
>>
>> for ptraj I think making an input file similar to this.
>>
>> parm [prmtop-file]
>> trajin [mdcrd-file] first last step
>> trajout [output file rst | ncrst | pdb | … ]
>>
>> Should get the job done. Just replace the “first” with the frame you want,
>> “last” with the same frame and I suppose you can skip “step” or set it to
>> 1, which I suspect is the default. There is probably easier ways to do this
>> as well though this was the first that came to mind using the tools
>> included in amber.
>>
>> // Gustaf
>>
>>
>>> On 12 Mar 2020, at 08:41, Sruthi Sudhakar <sruthisudhakarraji.gmail.com>
>> wrote:
>>>
>>> Dear all,
>>> I have run a 500 ns production stage on a complex. ntwx = 1000 in the
>> input
>>> file. How can I extract a frame at, say for eg at 100 ns of the
>> production
>>> stage. There are a total of 250000 frames. Sorry if the question seems
>> too
>>> trivial.
>>> Thanking you in advance.
>>> Sruthi
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Received on Thu Mar 12 2020 - 02:30:02 PDT
