AMBER: : AMBER: pmf input files

From: Chunhu Tan <tanc.uci.edu>
Date: Thu, 17 Aug 2006 09:36:30 -0700

Hi, Lauren,

   Maybe you can not use ntr = 1 in your input.
Best,
Chuck

-----ʼԭ-----
: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu]
Lauren O'Neil
ʱ: Wednesday, August 16, 2006 10:21 AM
ռ: amber.scripps.edu
: 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
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