Re: [AMBER] Could not read velocities from amin.crd

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Sat, 27 Nov 2010 13:34:12 -0800

> imin=0,rest=1, ntx=5,

Is it supposed to be irest?
ntx=5 is saying to read velocities, but there wouldn't be any in
a minimization restrt file. See the manual and choose a lower ntx
value. Even better, study the tutorials and pick a gradual warming
input to avoid blowup when going too quickly 0->298K.


> Input for heating and equilibration

> First heating/equilibration run
> &cntrl
> imin=0,rest=1, ntx=5, ntpr=5000, ntwr=5000,
> ntf=2, ntc=2,
> ntb=2, ntp=1, taup=5.0,
> nstlim=500000, dt=0.002,
> tempi=0.0, temp0=298.0,
> cut=9.0,
> ntt=3, gamma_ln=1.0
> /

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Received on Sat Nov 27 2010 - 14:00:04 PST
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