On Wed, May 17, 2006, Mahalakshmi Sahasranaman wrote:
>
> My input file for Sander is given below :
>
> dna in vacuo
> &cntrl
> imin=1,
> maxcyc=700,
> ncyc=200,
> ntb=0,
> igb=0,
> cut=12,
> dielc=1,
> eedmeth=5
> /
The "eedmeth" variable has to go into the &ewald namelist, not in the
&cntrl namelist, e.g.:
&cntrl
imin=1,
maxcyc=700,
ncyc=200,
ntb=0,
igb=0,
cut=12.,
dielc=1,
/
&ewald
eedmeth=5,
/
...dac
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Received on Sun May 21 2006 - 06:07:06 PDT
