no mdcrd, no mden file

From: Arvid Soederhaell <arvid_at_fmp-berlin.de>
Date: Fri 7 Jun 2002 13:43:30 +0200 (MEDT)

Hi all

I would like to dump the trajectory and the energy and temperatures each
step in the MD run. I have set NTWX=1 and NTWE=1 but sander_classic
(amber6) does not dump anything at all??? Why???

Here is the entire inputfile:

 &cntrl
       imin=0, nmropt=0,

       ntx=7,
       ntpr=1, ntwr=10, ntwx=1, ntwe=1,
       ntc=2, ntf=2,
       ntb=2,
       
       temp0=323,
       ntt=5, tautp=2.0, tauts=2.0, isolvp=8320,
       ntp=2, taup=3, pres0=1.0, npscal=1,
       
       scnb=2.0, scee=1.2,
       cut=12,
       vlimit=20.0,

       nstlim=500000, dt=0.002,
 &end


(this is one step in the tracking of my SHAKE problems...)

Arvid
Received on Fri Jun 07 2002 - 04:43:30 PDT