The 'datafile' command works on files generated by cpptraj, not any
existing file. You need to put the 'datafile' command in your original
script with the 'dssp' command in it.
-Dan
On Wed, Jan 10, 2018 at 9:53 AM, Rana Rehan Khalid <rrkhalid.umich.edu> wrote:
> Dear Sir
>
> I use this command as you mentioned ""datafile hhhh.gnu time 10.0" in the
> cpptraj every time error message show
>
> Error: datafile: File hhhh.gnu not found.
>
> while the folder have the hhhh.gnu file.
> Kind Regards
>
> On Wed, Jan 10, 2018 at 7:13 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
>
>> Hi,
>>
>> You should be able to just use the cpptraj command 'datafile
>> <filename> time <#>' argument to change from frames to time, where <#>
>> is the time between frames. For example, if the time between frames is
>> 10 ps you could do:
>>
>> datafile dssp.gnu time 10.0
>>
>> -Dan
>>
>> On Wed, Jan 10, 2018 at 8:44 AM, Rana Rehan Khalid <rrkhalid.umich.edu>
>> wrote:
>> > Dear Amber Users
>> >
>> > Through CCPTRAJ DSSP analysis we get .gnu file. The plot x-axis range
>> > [0.000:7002.000], this data separated with xtic values as
>> > 0,1000,2000,.......7000 (frame numbers) on x axis. While i want to
>> > change/multiply/transform this frame number into nano second, so that my
>> > x-axis values showed as 0,1,2......14(nano second) after multiplying with
>> > .002. here is some lines of my .gnu files
>> >
>> >
>> > enter code here
>> >
>> > set pm3d map corners2color c1
>> > set ytics 1.000, 1.000
>> > set ytics("HM1_187.O2D-SER_137.OG-HG" 1.000,"HM1_187.O1D-SER_137.OG-
>> HG"
>> > 2.000)
>> > set xlabel "Frame"`enter code here`
>> > set ylabel ""
>> > set yrange [ 0.000: 4.000]
>> > set xrange [ 0.000:7002.000]
>> > splot "-" with pm3d title "hhhh.gnu"
>> > 1.000 1.000 1
>> > 1.000 2.000 0
>> > 1.000 3.000 0``
>> >
>> > 2.000 1.000 1
>> > 2.000 2.000 1
>> > 2.000 3.000 0
>> >
>> > 3.000 1.000 0
>> > 3.000 2.000 1
>> > 3.000 3.000 0
>> >
>> > 4.000 1.000 0
>> > 4.000 2.000 0
>> > 4.000 3.000 0
>> >
>> > 5.000 1.000 1
>> > 5.000 2.000 0
>> > 5.000 3.000 0
>> >
>> > 6.000 1.000 1
>> > 6.000 2.000 0
>> > 6.000 3.000 0
>> > and so on.
>> > kindly guide how I can change my x axis tics to nano second rather then
>> > frames numbers. Thanks.
>> > _______________________________________________
>> > AMBER mailing list
>> > AMBER.ambermd.org
>> > http://lists.ambermd.org/mailman/listinfo/amber
>>
>>
>>
>> --
>> -------------------------
>> Daniel R. Roe
>> Laboratory of Computational Biology
>> National Institutes of Health, NHLBI
>> 5635 Fishers Ln, Rm T900
>> Rockville MD, 20852
>> https://www.lobos.nih.gov/lcb
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Wed Jan 10 2018 - 07:30:02 PST
