Thanks Ross, but is there any way to put the whole information in just one
.rst file rather than getting multiple numbered .rst files???
>> 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 Thu Aug 11 2011 - 06:30:03 PDT
