Hello,
On Tue, Aug 17, 2010 at 9:53 PM, arikcohen <arikcohen.ucla.edu> wrote:
> Dear AMBER users,
>
> I'll be most thankful for any help or comment on the following problem
> I'm encountering while trying to run sander. The error encountered is
> "error in reading namelist cntrl"
>
> The input file is:
>
> All atom minimization
> &cntrl
> imin=1,
> ntmin=3,
> xmin_method=lbfgs,
> maxcyc=900000, ncyc=10,
> ntb=1,
> igb=0,
> cut=10.0,
> ntr=0,
> nmropt=0,
> /
>
xmin_method is not part of the &cntrl namelist, it's part of the &lmod
namelist. Try the following:
All-atom minimization
&cntrl
imin=1, ntmin=3, maxcyc=900000, ncyc=10,
ntb=1, igb=0, cut=10.0,
/
&lmod
xmin_method="LBFGS"
/
I'm not sure if there are any mandatory variables you need to define, but
this is a good start.
Good luck!
Jason
>
> ~
>
>
> I thank you in advance for your help
>
> Arik
>
>
>
>
>
>
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Tue Aug 17 2010 - 19:30:03 PDT
