What does 'file retk.min.rst7' tell you? What file type did you tell
VMD? There are a few to try I think.
Bill
On 6/2/16 1:51 AM, Elisa Pieri wrote:
> Hello,
>
> I'm doing a minimization on a small system (2 residues + a modified one)
> using a modified parameters file. I'm able to produce the parm7 and rst7
> using tleap with no problem or error messages, the files are readable and I
> can correctly visualize them using VMD.
>
> I used sander (Amber16) with this minimization input:
>
> &cntrl
> imin = 1,
> maxcyc = 50000,
> ncyc = 500,
> ntb = 0,
> igb = 0,
> cut = 1000,
> ntxo = 2
> /
>
> and this command:
>
> sander -O -i min.mdin -p retk.parm7 -c retk.rst7 -ref retk.rst7 -o
> retk.min.mdout -r retk.min.rst7
>
> The minimization ended after 40500 steps, but the retk.min.rst7 file is
> unreadable and VMD cannot open it. Do you know what is it going on?
>
> Thank you for your help,
>
> Elisa
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Received on Thu Jun 02 2016 - 02:30:02 PDT
