Hi,
On Mon, Aug 19, 2019 at 6:57 AM Midhun K Madhu <midhunk16.iiserb.ac.in> wrote:
> My question is, is it fine to consider the restart file(.rst) generated at
> the end of the first step to start the next step using pmemd.cuda program?
> Will it be a continuous run? As there is another option of pmemd.cuda.DPFP
> which will give more accurate restart files, I am a bit concerned about the
> restart files generated using pmemd.cuda.
The (default NetCDF) restarts from pmemd.cuda are written with full
double precision, just like the restarts from CPU pmemd; there really
is no "more accurate" than that. Is there a specific reason you are
concerned about restart files from pmemd.cuda? Have you seen strange
behavior etc?
>
> Also, what is the difference between pmemd.cuda and pmemd.cuda.SPFP?
Typically the former is a soft link to the latter. The SPFP refers to
the single-precision/fixed-precision model - for more details see
https://www.sciencedirect.com/science/article/pii/S0010465512003098.
-Dan
>
> regards,
>
> --
>
> *MIDHUN K MADHU*
> Ph.D Student
> Dept. of Biological Sciences
> IISER Bhopal
> _______________________________________________
> 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 Mon Aug 19 2019 - 05:30:03 PDT
