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 = initialMD.in 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
Ross
/\
\/
|\oss Walker
| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel:- +1 858 784 8889 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk/ | PGP Key available on request |
Note: Electronic Mail is not secure, has no guarantee of delivery, may not
be read every day, and should not be used for urgent or sensitive issues.
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Thu Feb 10 2005 - 17:53:00 PST
