AMBER Archive (2006)

Subject: Re: AMBER: Replica exchange with Amber9

From: Adrian Roitberg (roitberg_at_qtp.ufl.edu)
Date: Fri Jul 14 2006 - 08:00:14 CDT

>
> 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_at_qtp.ufl.edu
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