Re: [AMBER] help with pmemd .in file

From: Niel Henriksen <niel.henriksen.utah.edu>
Date: Tue, 8 May 2012 01:52:49 +0000

Did it crash? If so we need some other output.
It might be in an error file or PBS output ..... ?

Does your structure look normal when you visualize
it? Have you minimized it?

--Niel

________________________________________
From: Chris Chris [alpharecept.yahoo.com]
Sent: Monday, May 07, 2012 7:43 PM
To: AMBER Mailing List
Subject: Re: [AMBER] help with pmemd .in file

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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Received on Mon May 07 2012 - 19:00:05 PDT