From: George Madalin Giambasu (giambasu_at_gmail.com)
Date: Wed Sep 28 2011 - 19:04:22 CDT
Hi Irene,
Can you check if your prmtop/parm7 file contains these sections:
%FLAG SCEE_SCALE_FACTOR
%FORMAT(5E16.8)
%FLAG SCNB_SCALE_FACTOR
%FORMAT(5E16.8)
?
If yes, you can go ahead and delete them from the prmtop/parm7 file and
everything should be fine.
I guess that namd is stumbling upon reading these two new sections. They
were introduced in the AT1.5 to allow customized 1-4 interaction
scaling factors (which might not be your case if your using standard ff
like ff99 or ff10).
George
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