RE: AMBER: Poisson Boltzmann dynamics error

From: Ross Walker <>
Date: Thu, 10 Feb 2005 09:03:46 -0800

Dear Rachel,

> According to a previous post, this error could be fixed by increasing
> the cutres. When I add "cutres" to the input file to increase it from
> the default of 12 to a value of 15, the run immediately crashes and I
> get the following error:
> PGFIO-F-239/namelist read/unit=5/entity name is not member of group.
> File name = formatted, sequential access
> record = 11
> In source file _mdread.f, at line number 1088
> Has anyone experienced a similar error?

Cutres is part of the $pb namelist not the &cntrl namelist. Create a second
namelist called &pb and add it there.

The contents of the &pb namelist are:

 namelist /pb/epsin, epsout, istrng, pbtemp, pbkappa, &
      radiopt, sprob, radinc, expthresh, mtrue, nsas, &
      nfocus, fscale, nbuffer, solvopt, fmiccg, accept, maxitn, &
      space, npbverb, npbgrid, ndofd, ndosas, &
      nsnbr, nsnba, cutres, cutfd, cutnb, cutsa, bcoption, &
      offx, offy, offz, phiout

All the best

|\oss Walker

| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel:- +1 858 784 8889 | EMail:- |
| | PGP Key available on request |

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Received on Thu Feb 10 2005 - 17:53:00 PST
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