Hi Ross,
Thanks for the answer!
I have an off-topic question. I suppose that you plan to add Maxwell
support to the Amber 16 but it is also likely that at the same time we
can see the new Pascal series. So probably you plan then to add the
Pascal support as an additional patch?
I know that it is too early to discuss that but for me it is interesting
what is your vision. I realize how many efforts are needed to optimize
the code each time for a new GPU generation…
Regards,
Filip
На 4.11.2015 г. в 20:59 ч., Ross Walker написа:
> Hi Filip,
>
> It has now been implemented in both CPU and GPU PMEMD and will be available as part of the upcoming AMBER 16 release. The Amber 12 and 14 referred to in the paper is the vehicle by which the authors tested their implementation.
>
> All the best
> Ross
>
>> On Nov 4, 2015, at 10:31, Filip Fratev <fratev.biomed.bas.bg> wrote:
>>
>> Hi all,
>>
>>
>> Recently I read the article ”Gaussian Accelerated Molecular Dynamics:
>> Unconstrained Enhanced Sampling and Free Energy Calculation “J. Chem.
>> Theory Comput., 2015, 11 (8), pp 3584–3595. The authors claim that
>> this method can be easily adapted to Amber 14 and already present in
>> Amber 12. However, I was wondering whether the GaMD version is really
>> implemented in both Amber 12 and 14 because I have never seen
>> something mentioned about the GaMD in the manuals?
>>
>> Regards,
>>
>> Filip
>>
>> _______________________________________________
>> 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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Nov 04 2015 - 18:30:03 PST
