On Mon, Jul 20, 2015, Lionel Sacconnay wrote:
>
> I would like to know if AMBER 14 support distance restraint using pmemd
> and GPU (either as single atom distance restraint or center of mass
> distance restraint)?
Yes: these types of restraints are supported in pmemd.cuda. Be sure to keep
your eye out for an upcoming bug fix related to this, however.
>
> If so, does the input file for distance restraint used by sander and
> describe in the advance tutorial 4 on NMR refinement is compatible with
> pmemd.cuda or does it need to be modify?
pmemd.cuda does not support more complicated "NMR" restraints (such as ir6=1
or altdis=1 options.)
...dac
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Received on Mon Jul 20 2015 - 07:30:04 PDT
