OK,
I did that and it did indeed work (.out file attached), however with far fewer MD steps than I would have like to perform (nstlim =10). Is it not possible to get all 25,000 in?
Here was the .in file
&cntrl
imin=0,irest=0,ntx=1,
nstlim=10,dt=0.002,
ntc=2,ntf=2,
cut=8.0, ntb=1,
ntpr=1, ntwx=500,
ntt=3, gamma_ln=2.0,
tempi=0.0, temp0=300.0,
ntr=1,
nmropt=1
/D
&wt TYPE='TEMP0', istep1=0, istep2=25000,
value1=0.1, value2=300.0, /
&wt TYPE='END' /
write
10.0
RES 1 252
END
END
________________________________
From: David A Case <case.biomaps.rutgers.edu>
To: Chris Chris <alpharecept.yahoo.com>; AMBER Mailing List <amber.ambermd.org>
Sent: Tuesday, May 8, 2012 5:15 AM
Subject: Re: [AMBER] help with pmemd .in file
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
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- application/octet-stream attachment: heat.out
Received on Tue May 08 2012 - 09:30:05 PDT
