Thanks for your suggestion, the divergence was effectively comming from
shake.
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
--
--------------------------------------------------------------------------------
Emmanuel GIUDICE
--------------------------------------------------------------------------------
MOUNT SINAI SCHOOL OF MEDICINE
DEPARTMENT OF PHYSIOLOGY AND BIOPHYSICS Emmanuel.Giudice.mssm.edu
One Gustave L. Levy place, Annenberg Building Tel-Labo : (212) 241-1613
21st Floor, Room 78 New York, NY 10029 Fax : (212) 860-3369
--------------------------------------------------------------------------------
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Jan 14 2004 - 15:53:05 PST
