AMBER Archive (2007)

Subject: AMBER: problem with atom restraints

From: Ed Pate (pate_at_math.wsu.edu)
Date: Sun Feb 25 2007 - 22:53:31 CST


Dear Amber community:

I am trying to run a MD simulation with restraints on two of the atoms.
My md.in file and RST file with the constraints follow. I get the error
message

PGFIO-F-252/formatted read/unit=5/operation attempted after end of
file.
  File name = /home/pate/gcn4.d/md.in formatted, sequential access
record = 34

I assume I have some sort of termination problem with my files. Could
anyone point me in the right direction?

Thanks,

Ed Pate

md.in file:

  &cntrl
   ntc=2,
   ntf=2,
   cut=20.0,
   igb=2,
   saltcon=0.2,
   gbsa=1,
   ntpr=250,
   nstlim=200,
   dt=0.002,
   ntt=1,
   tempi=300.0,
   temp0=300.,
   tautp=2.0,
   ntx=1,
   irest=0,
   ntb=0,
   ntwx=200,
   ntwr=1000
   nscm=1000,
   nrespa=2,
   ntr=1,
   nmropt=1,
   lastist=30000000,
   lastrst=30000000,
  &end
  &wt
   type='END',
  &end
LISTOUT=/home/pate/gcn4.d/POUT
DISANG=/home/pate/gcn4.d/RST

RST file:

&rst
   iresid=1,iat=31,62,
   atnam(1)='CA',atnam(2)='CA',r1=11.4,r2=12.4,r3=13.0,r4=14.,
   rk2=200.,rk3=200.,ialtd=0,
  &end
  &rst
   nstep1=0,nstep2=10000,ialtd=0,ifvari=1,ninc=0,imult=0,
   r1=2.0,r2=3.0,r3=11.0,r4=13.1,r1a=2.0,r2a=3.0,r3a=11.0,r4a=13.1,
   rk2=200.0,rk2a=200.0,rk3=0.0014,rk3a=0.0014,
   iresid=1,iat=1,32,atnam(1)='CA',atnam(2)='CA',
  &end
  &rst
   iat(1)=0,
  &end
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu