Re: AMBER: Replica exchange with Amber9

From: Adrian Roitberg <roitberg.qtp.ufl.edu>
Date: Fri, 14 Jul 2006 10:00:14 -0300

>
> Why did I get the error message and stop calculation only when I used
> Amber9?
>

>
>
> I set REM.in.000 file the following.
>
> &cntrl
>
> ntx=5, irest=1,
>
> ntf=2, ntc=2,
>
> ntt=1,
>
> ntb=0, igb=2, saltcon=0.2, gbsa=1,
>
> cut=15.0,
>
> tempi=270, temp0=270,
>
> dt=0.002, nstlim=200,
>
> ntpr=100,ntwx=100,ntwr=100,
>
> numexchg=2250,
>


What architecture are you using to run this on ?

Pls try changing ntf to 1 and let me know if it now works. We have found
the same thing and are looking into the problem.

adrian 



-- 
                            Dr. Adrian E. Roitberg
                              Associate Professor
               Quantum Theory Project and Department of Chemistry
University of Florida                         PHONE 352 392-6972
P.O. Box 118435                               FAX   352 392-8722
Gainesville, FL 32611-8435                    Email adrian.qtp.ufl.edu
============================================================================
To announce that there must be no criticism of the president,
or that we are to stand by the president right or wrong,
is not only unpatriotic and servile, but is morally treasonable
to the American public."
   --  Theodore Roosevelt
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Jul 16 2006 - 06:07:07 PDT
Custom Search