On Mon, May 07, 2012, Chris Chris wrote:
>
> > Can someone see what I did wrong here?
> >
> > heat 2psj ctz first time
> > &cntrl
> > imin=0,irest=0,ntx=1,
> > nstlim=25000,dt=0.002,
> > ntc=2,ntf=2,
> > cut=8.0, ntb=1,
> > ntpr=500, ntwx=500,
> > ntt=3, gamma_ln=2.0,
> > tempi=0.0, temp0=300.0,
> > ntr=1,
> > nmropt=1
> > /
..
<broken_record>
When you have problems, set nstlim=10 and ntpr=1; doesn't always help, but
certainly narrows down the list of possible problems.
</broken_record>
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue May 08 2012 - 05:30:02 PDT
