Thank you very much I could not build amber20 ath the moment, but I did
it with cpptraj pytraj Mdtraj, excellent !
Best
Henri
Le 19/03/2021 à 00:52, Gustavo Seabra a écrit :
> Hi Dan,
>
> This is (as always) great work. Thanks! And yes, I'd vote to keep the news
> coming!
>
> All the best,
> --
> Gustavo Seabra.
>
>
> On Thu, Mar 18, 2021 at 12:44 PM Daniel Roe <daniel.r.roe.gmail.com> wrote:
>
>> Hi All,
>>
>> Here are some recent improvements/enhancements that have been made to
>> GitHub CPPTRAJ:
>>
>> 03-15-2021: Version 5.1.0. Enhance the performance of the
>> 'permutedihedrals' and 'randomizeions' commands.
>> 03-04-2021: CPPTRAJ's configure can now automatically download and
>> build external libraries if desired.
>> 02-27-2021: Version 5.0.6. Add the ability to change the default
>> random number generator (new command, 'random').
>> 02-11-2021: Version 5.0.5. Add 'sscalc' keyword to 'nastruct' action
>> to tell 'nastruct' to calculate parameters between consecutive bases
>> in strands.
>> 02-01-2021: Version 5.0.4. Add new command 'flatten'; can convert 1 or
>> more matrices into 1D array(s) by summing or averaging elements.
>>
>> I keep a list of these changes along with links to the relevant pull
>> requests on the CPPTRAJ GitHub wiki page
>> (https://github.com/Amber-MD/cpptraj/wiki) but I thought it might be
>> useful if I sent out a summary email like this every now and then
>> listing some of the more recent changes.
>>
>> Please let me know if you find this useful. If enough people think it
>> is helpful I can try to do this once every month or two. However, if
>> this is just noise I don't want to crowd everyone's inbox.
>>
>> -Dan
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
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Received on Fri Mar 19 2021 - 00:30:02 PDT
