"pengyo.rwja.umdnj.edu" wrote:
>
> Hi, Dear AMBER users:
> I want to calculate the atomic positional fluctuation for the MD
> trajectory file with carnal. But I couldn't find the keywords from the
> manual (AMBER 7.0). Could anybody please give me an sample input file or
> any links?
> Thanks in advance!
> Youyi Peng
>
Use ptraj instead. The keyword is "atomicfluct"; superimpose the
structures onto a reference structure prior by using "rms".
Best regards
Holger
--
+++++++++++++++++++++++++++++++++++++++++++++
Dr. Holger Gohlke
Dept. of Molecular Biology, TPC15
The Scripps Research Institute
10550 N. Torrey Pines Rd.
La Jolla CA 92037 USA
phone: +1-858-784-9788
fax: +1-858-784-8896
email: gohlke.scripps.edu
+++++++++++++++++++++++++++++++++++++++++++++
Received on Thu May 15 2003 - 21:53:01 PDT
