AMBER Archive (2008)

Subject: AMBER: Inquiry on nmode for alculate frequencies & thermodynamics analysis

From: James Thomas (james.protein_at_googlemail.com)
Date: Fri Mar 07 2008 - 11:30:58 CST

---------- Forwarded message ----------
From: James Thomas <james.protein_at_googlemail.com>
Date: Tue, Mar 4, 2008 at 4:33 PM
Subject: Inquiry on nmode for alculate frequencies & thermodynamics analysis
To: amber_at_scripps.edu

Hi

I tried to run nmode to calculate frequencies & thermodynamics analysis,
always get this error message
" PGFIO-F-217/unformatted read/unit=53/attempt to read past end of file.
 File name = nmode_28Feb08_min.rst unformatted, sequential access
record = 2
 In source file _getcor.f, at line number 34".

The command I submitted is:
nmode -O -i 28Feb08.nmdin -o nmode_3Mar08.nmdout -c nmode_28Feb08_min.rst -p
27Feb08_vac.prmtop -v nmode_3Mar08.vec

"nmode_28Feb08_min.rst" is a result file from minimisation, in which I set
ntxo=1, hence it should be a formatted output, so I don't understand why the
error still said that the file is unformatted.

Do you know what should I do?

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