Re: AMBER: problem with distance restraints

From: Ed Pate <>
Date: Mon, 22 Jan 2007 14:29:15 -0800 (PST)


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

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

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

Thanks again for the help.


The file named RST for the statement "DISANG=RST" follows:
   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,
   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,

My file follows:
   restrain the following
RES 1 1
RES 3 7
RES 18 43
RES 45 85
RES 91 100

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
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