Hi! I looked at your .in file, and it looks like you
don't have anything set for the NCYC variable, so
Sander sets the default at NCYC=10, meaning that after
10 cycles conjugate gradient minimization will be
turned on. When you have a solvated system then the
conjugate gradient method can overwhelm Sander and
it'll often give you that LINMIN error. To avoid it,
try including a tag in your .in file of NCYC=500. As
long as you keep NCYC greater than MAXCYC, the
conjugate gradient is never turned on.
Yours,
Robyn Ayscue
--- Mizuguchi Mineyuki <mineyuki.ms.toyama-mpu.ac.jp>
wrote:
> Hello, Amber
>
> I am energy-minimizing the system containing a
> protein and TIP3 water
> moleclues.
> But something is wrong, and the output file says
> 'LINMIN FAILURE'.
> Attached files are input and output files. Could
> someone advise and help
> me?
>
> Sincerely,
>
> Mineyuki
>
> ATTACHMENT part 2 application/octet-stream
name=ttr_min_wat.out
> ATTACHMENT part 3 application/octet-stream
name=min.in
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Received on Thu Jun 10 2004 - 13:53:00 PDT
