David:
Thanks for taking a look at my problem. I appreciate the help.
I apologize for being so dense on this one, but I still can.t get it to
work.
My input file for the DISANG assignment is now named RST to conform better
to the tutorials. I have also added a more complete pointer to RST to be
sure I am trying to read the right file. The assignment statement is
"DISANG=RST" in md.in.
I now to get the error message:
PGFIO-F-239/namelist read/unit=33/entity name is not member of group.
File name = /home/pate/sl2_myosin.d/RST formatted, sequential access
record = 3
In source file _restal.f, at line number 302
done
Thanks again for the help.
Ed
The file named RST for the statement "DISANG=RST" follows:
&rst
ixpk=0, nxpk =0, iat=11899, 1825, r1= 6.6,r2=7.6,r3=8.3,r4=8.8,
rk2=0., rk3=32.,irg6=1, ialtd=0,
&end
&rst
ixpk=0, nxpk=0, iat=11926, 2911, r1=3.76 , r2=4.76, r3=5.46, r4=5.96,
rk2=0., rk3=32., irg6=1, ialtd=0,
&end
My md.in file follows:
&cntrl
ntc=2,
ntf=2,
cut=20.0,
igb=2,
saltcon=0.2,
gbsa=1,
ntpr=5,
nstlim=100,
dt=0.002,
ntt=1,
tempi=300.0,
temp0=300.,
tautp=2.0,
ntx=1,
irest=0,
ntb=0,
ntwx=2500,
ntwr=1000
nscm=1000,
nrespa=2,
ntr=1,
nmropt=1,
lastist=30000000,
lastrst=30000000,
&end
&wt
type='END',
&end
LISTOUT=/home/pate/sl2_myosin.d/POUT
DISANG=/home/pate/sl2_myosin.d/RST
restrain the following
1.0
RES 1 1
RES 3 7
RES 18 43
RES 45 85
RES 91 100
END
END
Note: one of the responses on the web page indicates that the following
might be needed to terminate the &wt statement
&rst iat=0, &end
I added this to RST. The program now runs, but the md.out and POUT files
indicate no constraints were set.
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Received on Wed Jan 24 2007 - 06:07:28 PST
