Hi,
On Wed, Feb 11, 2015 at 10:35 AM, Vijay Achari <glycoamber.gmail.com> wrote:
> So far I tried to execute a command as shown below:
>
> *hbond :1-128 out nhb.dat dist 3.5 angle 120 avgout avghb.dat nointramol
> series*
>
> But I dont know what are the additional options I need to add in order to
> calculate the solute-solvent (lipid-water) hydrogen bonding. And continue
> with lifetime analysis, although you have mentioned about lifetime
> calculation in your earlier email.
You will need to use the 'solventdonor' and 'solventacceptor'
keywords. I also recommend giving your hydrogen bond data set a name
to make it easier to refer to when writing out and analyzing your time
series data. So you may want to modify your input like so:
hbond MyHB :1-128 out nhb.dat dist 3.5 angle 120 avgout avghb.dat \
nointramol series solventacceptor :WAT.O solventdonor :WAT \
solvout solvent_avg.dat bridgeout bridge.dat
run
writedata solutehb.dat MyHB[solutehb]
writedata solventhb.dat MyHB[solventhb]
lifetime MyHB[solutehb] out solute.lifetime.dat
lifetime MyHB[solventhb] out solvent.lifetime.dat
runanalysis
The manual should definitely contain better examples, but it still has
some useful information. I highly recommend going over the manual
entries for the 'hbond' and 'lifetime' commands just to make sure you
understand what each keyword is doing. Hope that this helps, let me
know if you have any more questions.
-Dan
>
> Could you kindly help me here?
> Appreciate your help in advance.
>
> Thanks
> Vijay
>
>
> On Thu, Feb 12, 2015 at 12:44 AM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
>
>> Hi,
>>
>> On Wed, Feb 11, 2015 at 3:18 AM, Vijay Achari <glycoamber.gmail.com>
>> wrote:
>> > I don't understand the meaning of <*dsetarg0*> file. despite it is saying
>> > about data file. But which data file and how to obtain this file?
>>
>> As stated in the manual, this argument pertains to data sets:
>>
>> <dsetarg0> [<dsetarg1> ...] Argument(s) specifying datasets to be used.
>>
>> The data sets can be data that have been generated by cpptraj during a
>> run, or previously read in with the 'readdata' command. For example,
>> say you have a data file named solventlifetime.dat which contains
>> hydrogen bond time series data (from 'hbond series') in columns, e.g.:
>>
>> #Frame DC5_1.N3-V DC5_1.O2-V
>> 1 1.0000 1.0000
>> 2 0.0000 1.0000
>> ...
>>
>> You can read the data in and perform lifetime analysis (over windows
>> of size 5000) using the following input:
>>
>> readdata solventlifetime.dat
>> runanalysis lifetime out life.gnu solventlifetime.dat window 5000
>>
>> Note that since I didn't provide a data set name to the 'readdata'
>> command (via 'name <set name>'), the file name is chosen as default.
>> You can see what data sets are currently loaded with 'list dataset'.
>>
>> Note that the hydrogen bond time series data is not written out
>> automatically - you need to save it using a 'writedata' command after
>> 'hbond' is run, like so:
>>
>> parm ../DPDP.parm7
>> trajin ../DPDP.nc
>> hbond HB out hbond.dat .N,H,C,O series avgout hbavg.dat printatomnum
>> run
>> write solutehb.agr HB[solutehb]
>> runanalysis lifetime HB[solutehb] out lifehb.gnu window 10
>>
>> There are two things to note in the above input. The first is that I
>> am issuing a 'run' command before writing or performing analysis on
>> the hydrogen bond time series data. This is because unlike some other
>> commands (like e.g. 'distance'), cpptraj doesn't know if any data (in
>> this case hydrogen bonds) is actually present in the system until the
>> analysis is actually run. The second is that I'm using a data set
>> aspect (in this case [solutehb]) to select only solute-solute hydrogen
>> bonds.
>>
>> This should be explained better in the manual, and there is a tutorial
>> in the works, but for now I recommend you read section 28.3 of the
>> Amber 14 manual (Data Sets and Data Files), and maybe run through the
>> two existing cpptraj tutorials
>> (http://ambermd.org/tutorials/#analysis) to become more familiar with
>> data sets etc in cpptraj.
>>
>> Hope this helps - let me know if you have any more questions,
>>
>> -Dan
>>
>>
>> >
>> > Anyway I tried something like below:
>> >
>> >
>> >
>> > cpptraj topology << EOF
>> >
>> > *lifetime out hb-LifeTime-bcmLyo25perR.out
>> > HB_inBothLayer_001_128-bcmLyo25perR.tbl cut 0.5 greater*
>> >
>> > EOF
>> >
>> >
>> >
>> >
>> > with *HB_inBothLayer_001_128-bcmLyo25perR.tbl * is the output file of
>> > hydrogen bonding.
>> >
>> > But this fail to run.
>> > I wish to get some here.
>> >
>> > Regards
>> > Vijay
>> > _______________________________________________
>> > AMBER mailing list
>> > AMBER.ambermd.org
>> > http://lists.ambermd.org/mailman/listinfo/amber
>>
>>
>>
>> --
>> -------------------------
>> Daniel R. Roe, PhD
>> Department of Medicinal Chemistry
>> University of Utah
>> 30 South 2000 East, Room 307
>> Salt Lake City, UT 84112-5820
>> http://home.chpc.utah.edu/~cheatham/
>> (801) 587-9652
>> (801) 585-6208 (Fax)
>>
>> _______________________________________________
>> 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, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Wed Feb 11 2015 - 10:30:02 PST
