AMBER Archive (2006)Subject: Re: AMBER: distance dependent dielectric constant
From: David A. Case (case_at_scripps.edu)
Date: Wed May 17 2006 - 06:59:41 CDT
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
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu
|