[AMBER] Amber Restraint output from

From: Kung, Ryan <ryan.kung.uleth.ca>
Date: Wed, 2 Jan 2019 15:29:35 -0700

Hello Folks,

I am having trouble with the DUMPAVE file that amber is giving me. I am
restraining the CoM distance between two pairs of atoms. The restraint
itself appears to work fine but the output file from DUMPAVE (dis.dat) is
giving me a value of 0.000 for all the distances.

My in file is:

  nstlim=250000, dt=0.002, ntx=5, irest=1,
  ntpr=1000, ntwr=25000, ntwx=1000,
  ntt=3, temp0=310.0, gamma_ln=3.0, ig=-1,
  ntp=1, pres0 = 1.0, taup=2.0,
  ntc=2, ntf=2, iwrap=1, ntb=2,
  cut = 10.0, ioutfm = 1,
 &wt type='DUMPFREQ', istep1 = 50,
 &wt type='END',

and my dis.restraint file is:

 &rst iat=-1,-1, r1=39.7, r2=40.2, r3=40.2, r4=40.7, rk2=500., rk3=500.,
ir6=0, ialtd=0, iresid=0, / igr1=6229,6251, igr2=9515,9516, /

Is there something that I am missing? I have tried using the same format
with only two atoms and not two pairs of atoms and this works fine.

Thanks in advance for your help,
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Received on Wed Jan 02 2019 - 15:00:02 PST
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