On Tue, Oct 20, 2015 at 9:31 AM, Hai Nguyen <nhai.qn.gmail.com> wrote:
> Hi
>
> On Tue, Oct 20, 2015 at 8:07 AM, neha chaudhary <
> nehachaudhary769.gmail.com>
> wrote:
>
> > Dear Sir,
> >
> > I want to convert gromacs output files to amber file format. Can anyone
> > please help to convert .trr file format to mdcrd file format.
> >
> >
> you can use cpptraj: cpptraj -p single.pdb -y frame.trr -x frame.mdcrd
>
> check Amber15 manual for further info:
> http://ambermd.org/doc12/Amber15.pdf
I'll make my normal advertisement here: Do not use mdcrd formats! Use
NetCDF instead. All programs read them, they are *much* smaller on disk,
much faster to read, and are stored in much higher precision. They are
also modular so there is no confusion in parsers about whether unit cell
dimensions are present or not. There is almost no advantage to using ASCII
mdcrd files anymore.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Oct 20 2015 - 07:00:08 PDT
