Hi, Lauren,
Maybe you can not use ntr = 1 in your input.
Best,
Chuck
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·¢¼þÈË: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu] ´ú±í
Lauren O'Neil
·¢ËÍʱ¼ä: Wednesday, August 16, 2006 10:21 AM
ÊÕ¼þÈË: amber.scripps.edu
Ö÷Ìâ: AMBER: pmf input files
Hello all,
I have a question regarding pmf input files. I am new to pmf calcs and
I prepared my input files just as they look in the amber 8 manual just
to get started. I am looking at a torsional angle in a DNA duplex. My
input files are attached. When I run the simulation it just gets
"stuck" when reading the restraints. My output file is also attached.
I assume that the problem is in the formatting of my chi.RST file, but
I'm not sure where. Thanks in advance.
Lauren O'Neil
Wiest Group
U. of Notre Dame
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Received on Sun Aug 20 2006 - 06:07:12 PDT
