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
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Received on Wed Feb 28 2007 - 06:07:14 PST
