> should i use he same scripr for mdcrd to rst????
>
> like
>
> trajin filename.crd crd
> trajin (or something else) filename.rst
--^^^^^^
|
trajout
You also do not need to specify the input file format, it is auto detected
but you do need to specify it for the output. So
trajin filename.crd
trajout foo.rst restart
This will work BUT be aware that your restart file will really be an
'inpcrd' file since it won't have velocity information since this is not
present in the mdcrd file. Also note that with the syntax above you will get
a set of sequentially numbered .rst files for every frame in the mdcrd file.
All the best
Ross
/\
\/
|\oss Walker
---------------------------------------------------------
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Adjunct Assistant Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org/ |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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Received on Wed Aug 10 2011 - 22:00:02 PDT
