On Mon, Dec 01, 2003, Emmanuel Giudice wrote:
>
> I'm comparing the energy output of Sander and anal. To do so I have
> performed with sander a "single point" energy calculation in vacuo on a
> very simple system...
>
> Here is my input file for Sander
>
> &cntrlHere is my input file for Sander
> imin=0, ntx=1, ntpr=1, ntwr=1, ntwx=1, ntwe=1,
> nscm=5000,
> ntf=2, ntc=2,
> ntb=0, igb=2
> nstlim=1, t=0.0, dt=0.002,
> cut=999.0,
> irest=0
> &end
> -----------------------------------------------------------------------------
>
All components of your energy are different, so my guess is that you are not
extracting the intial (step 0) results from sander. It's easier to set
imin=1 and maxcyc=1 to ensure you are using the same coordinates.
Also, you should turn off shake (set ntf=ntc=1), since anal also doesn't know
about shake.
...hope this helps...dac
--
==================================================================
David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Wed Jan 14 2004 - 15:53:03 PST
