OK, thanks a lot. I will give it a try then... was just worried
because the manual describes cpptraj behaviour as "similar" rather
than the same. Let's see how my wrappers and parsers etc fare with
that.
Greetings
Raik
On Wed, Jul 23, 2014 at 4:42 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> Hi,
>
> Yes, ptraj has been retired as of AmberTools 14. Almost all ptraj scripts
> should be backwards compatible with cpptraj, although there are a few
> exceptions (e.g. 'hbond'). If you try cpptraj with your scripts and find
> they do not work, you can manually build ptraj by going into the ptraj
> source directory (assuming you have already configured and built
> AmberTools) and typing 'make install' from there, e.g.
>
> cd $AMBERHOME/AmberTools/src/ptraj
> make install
>
> Hope this helps,
>
> -Dan
>
> PS - If you try cpptraj and find it doesn't work, if you could let me know
> what didn't work (either via direct email or over the list) I'd appreciate
> it. Since ptraj is no longer being actively developed it's best if users
> can seamlessly transition to cpptraj...thanks!
>
>
>
> On Wed, Jul 23, 2014 at 2:14 PM, Raik Grünberg <raik.gruenberg.gmail.com>
> wrote:
>
>> Hi,
>>
>> this sounds like a silly question (to me at least) but I just compiled
>> / installed AmberTools 13 and there doesn't seem to be any ptraj
>> binary anywhere. cpptraj is there but I have a large body of ptraj
>> input scripts wrapped by python code and wouldn't want to convert all
>> of it. Has ptraj been discontinued? There is no ptraj section in the
>> manual any longer but on the other hand it is mentioned everywhere
>> including on the main AmberTools web site.
>>
>> Many thanks in advance,
>> Best regards,
>> Raik
>>
>> --
>> ___________________________________
>> Raik Grünberg
>> http://www.raiks.de/contact.html
>> ___________________________________
>>
>> _______________________________________________
>> AMBER mailing list
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>> 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)
> _______________________________________________
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> http://lists.ambermd.org/mailman/listinfo/amber
--
___________________________________
Raik Grünberg
http://www.raiks.de/contact.html
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Received on Wed Jul 23 2014 - 18:30:02 PDT
