I have used this method to create my initial structures (to use
exclusively amber for the moment), generating a crd file with
theorically one hundred different conformations. I wish to check them on
a display, converting the crd file in pdb using the command:
ambpdb -p pept.prmtop < pept.crd > pept.pdb
Nevertheless, I have this error:
At line 686 of file _ambpdb.f
Traceback: not available, compile with -ftrace=frame or -ftrace=full
Fortran runtime error: Bad value during integer read
Alternatively, may be I can use vmd to check them, loading the prmtop
and the crd files directly.
Thanks
Regards,
Baptiste
Le 07/09/2010 19:49, Bill Ross a écrit :
> Another way to generate starting structures might be to run at
> elevated temperature, save mdcrd, and cluster the resulting structures,
> taking one frame from each cluster. (I've never tried this.)
>
> Bill
>
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Received on Wed Sep 08 2010 - 10:00:03 PDT
