after incorporating the change indicated below- the attached .out file was produced
________________________________
From: Jason Swails <jason.swails.gmail.com>
To: Chris Chris <alpharecept.yahoo.com>; AMBER Mailing List <amber.ambermd.org>
Sent: Monday, May 7, 2012 6:27 PM
Subject: Re: [AMBER] help with pmemd .in file
What was the error message? And what version of Amber are you using?
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
On May 7, 2012, at 9:15 PM, Chris Chris <alpharecept.yahoo.com> 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
> /
> write
> 10.0
> RES 1 252
> END
> END
> &wt TYPE='TEMP0', istep1=0, istep2=25000,
> value1=0.1, value2=300.0, /
> &wt TYPE='END' /
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- application/octet-stream attachment: heat.out
Received on Mon May 07 2012 - 19:00:04 PDT
