On Thu, Apr 21, 2011 at 11:49 PM, Junjian Miao <junjianmiao.gmail.com>wrote:
> hi all,
>
> with setting ntwv=-1 and ioutfm=1, i saved the combined coordinate and
> velocity file. however, when i use the ptraj to output the rst files, i find
> that all values of velocity in the rst files are zeros. why? how to output
> the velocities along with the coordinates?
>
ptraj can't read the velocity information, as far as I know. If you want to
get the velocities, you'll have to use ncdump (or write your own program
using the NetCDF API) to extract the information and dump it into the
restart file.
HTH,
Jason
>
> thank you very much!
>
> junjian
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Fri Apr 22 2011 - 07:30:03 PDT
