On Mon, Apr 21, 2014, Carlos Romero wrote:
>
> I try to create inpcrd and prmtop files for sylibinin, I followed steps in
> tutorial number 4. I have checked many times my bonds, atom type, and I
> think everything is ok (I send such file). I have many days trying it,
> even I summit to RED server. without good results. I have executed in my
> computer RED -III.5I tools without results.
>
>
> If I use antechamber appears next message:
>
> cannot run "/home/carlos/amber11/bin/sqm -O -i sqm.in -o sqm.out" of bcc()
> in charge.c properly, exit
Works fine for me; it looks like you may be using quite an old version of amber
(amber11??). I'd recommend downloading AmberTools14 and trying again. For
me, sqm converged in 70 cycles of geometry optimization, and other parts of
antechamber worked OK as well. The entire calculation took less than 5
minutes.
You should also look at what is in the sqm.out file for clues about the
problem. If you still have trouble, please let us know the exact arguments
you gave to antechamber, the compiler and operating system you are using,
and any information you can get from the sqm.out file.
...good luck...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Apr 22 2014 - 11:30:03 PDT
