AMBER Archive (2006)

Subject: AMBER: 答复: AMBER: pmf input files

From: Chunhu Tan (tanc_at_uci.edu)
Date: Thu Aug 17 2006 - 11:36:30 CDT

Hi, Lauren,

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

-----邮件原件-----
发件人: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] 代表
Lauren O'Neil
发送时间: Wednesday, August 16, 2006 10:21 AM
收件人: amber_at_scripps.edu
主题: 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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