AMBER Archive (2002)

Subject: Re: targeted MD

From: David A. Case (case_at_scripps.edu)
Date: Fri Oct 18 2002 - 10:32:14 CDT

On Fri, Oct 18, 2002, Giulio Rastelli wrote:
>
> Targeted MD
> &cntrl
> nmropt=1,
> imin=0, nstlim=50000, dt=0.001, temp0=300.0, ntt=1,
> ntx=1, ntpr=100,
> ntf=1, ntc=1, ntb=0,
> igb=1, gbsa=1, cut=999.0, scee=1.2, extdiel=80,
> nsnb=25, ntwx=100,
> itgtmd=1, tgtmdfrc=0,
> &end
> &wt type='TGTRMSD', istep1=1, istep2=50000, value1=3.04 , value2=0.0,
> &end
> &wt type='END' &end
> atoms for targeted md
> 0.0
> RES 1
> END
> END
>

This is a guess: you set nmropt=1, but you don't have any restraints; the
program could be getting lost trying to find what is not there.

Try adding the line:

DISANG=dummy

after the "&wt type='END' &end" line. Create a empty file called "dummy".
Then the program will look for restraints in the dummy file, and not find
any (which is OK).

..hope this helps...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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