If ntwx > 0, then you should have a mdcrd file that gets written out. It
has never failed for me.
A couple things: we need to know what version of amber you're using before
we can hope to recreate the problem. Make sure any/all bug fixes are
applied to your amber installation. What command-line arguments are you
using?
All the best,
Jason
On Mon, Apr 4, 2011 at 10:22 AM, Indrek Morell <indrekm80.hot.ee> wrote:
> Problem is that PMEMD.MPI does not give any trajectories out (-x mdcrd),
> SANDER.MPI at the same
> time does give trajectories... what could be the reason.
>
> Settings
> are:
> &cntrl
> cut=8.0,
> dt=0.001,
> gamma_ln=1,
>
> ig=-1
> igb=0,
> imin=0,
> irest=0,
> isgld=0
>
> !iwrap=1,
>
> nscm=0,
> nstlim=100000,
> ntb=2,
> ntc=1,
>
> ntp=1,
> ntpr=1000,
> ntr=0
> ntt=3,
>
> ntwr=1000,
> ntwx=10,
>
> pres0=1,
> taup=1,
> temp0=300,
> tempi=0,
>
> tempsg=1
> /
>
> Thanks!
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Mon Apr 04 2011 - 11:30:02 PDT
