AMBER Archive (2004)

Subject: Re: AMBER: Angle restraint during MD and namelist problem in amber8

From: Thomas E. Cheatham, III (cheatham_at_chpc.utah.edu)
Date: Wed Jul 14 2004 - 11:22:26 CDT

> &cntrl
> imin=0, irest=0, ntx=1, tempi=0.0, cut=11.0,
> ntt=1, temp0=300.0, tautp=2.0, nmropt=1,
> ntp=0, nrespa=1, ipol=1,
> ntb=1, ntc=1, ntf=1,
> nstlim=100000, dt=0.001,
> ntwe=200, ntwx=200, ntpr=200,
> &wt type='END' /

The namelist requires that there is a space before its specification; your
second mdin file did not have this space

comment
 &cntrl
  imin=0,
 /

In addition, you need a terminator (/) of the &cntrl namelist before you
start the &wt namelist.

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