Hi,
On Mon, Apr 21, 2014 at 8:15 AM, Mahendra B Thapa <thapamb.mail.uc.edu> wrote:
> cpptraj
>> divergence ds1 phi_sample1.dat ds2 phi_sample2.dat
>
> *What error message I got:*
> Error: Data set ds1 not found.
> Error: Could not setup analysis [divergence]
Did you read in the data previously with the 'readdata' command? If
not, you need to add those commands prior to 'divergence', e.g.,
readdata phi_sample1.dat
readdata phi_sample2.dat
divergence ds1 phi_sample1.dat ds2 phi_sample2.dat
Hope this helps,
-Dan
>
> Hope, these might be helpful in clearing the issue.
> Thank you for help,
> Mahendra Thapa
>
>
>
> On Fri, Apr 18, 2014 at 4:09 PM, Thapa, Mahendra (thapamb) <
> thapamb.mail.uc.edu> wrote:
>
>>
>>
>>
>> ________________________________________
>> From: Daniel Roe
>> Sent: Friday, April 18, 2014 2:05:56 PM (UTC-06:00) Central America
>> To: AMBER Mailing List
>> Subject: Re: [AMBER] How to use "divergence" command
>>
>> Hi,
>>
>> You need to post at least your entire cpptraj input (and ideally the
>> output), as well as the version of cpptraj you are trying to use
>> before we can help. I suspect there may be some warnings prior to the
>> error message which may be useful in diagnosing your problem.
>>
>> -Dan
>>
>> On Fri, Apr 18, 2014 at 10:53 AM, Mahendra B Thapa <thapamb.mail.uc.edu>
>> wrote:
>> > Dear Amber users
>> >
>> > I tried to use the command "divergence" as given in ambertool14:
>> > divergence ds1 <ds1> ds2 <ds2>
>> >
>> > But, I am getting the message as:
>> > Error: Could not setup analysis [divergence]
>> >
>> > Please help me in this issue. I did a couple of trials with different
>> data
>> > sets, but no luck.
>> >
>> > Thank you for help
>> > Mahendra Thapa
>> > University of Cincinnati,OH
>> > _______________________________________________
>> > 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 201
>> 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 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
_______________________________________________
AMBER mailing list
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Received on Mon Apr 21 2014 - 07:30:03 PDT
