Subject: Charmm and B-Factors

From: Jon Wright <[email-masked]>
Date: Wed, 3 Jan 2001 14:18:06 +0800

Hi,
Does anyone have any pointers/script for calculating B-Factors for
specific atoms/residues in a Charmm trajectory?

Many thanks
Jon

---

From: Rick Venable <[email-masked]>
Date: Wed, 3 Jan 2001 10:38:21 -0500

> specific atoms/residues in a Charmm trajectory?

The COOR DYNA command computes the "average" structure and the isotropic
fluctuations about the average for each atom; the latter is is stored in
the weigting array (WMAIN).

The isotropic fluctuations can be converted to B factor units by
multiplying them with the factor (8*pi**2)/3

--
Rick Venable                  =====\     |=|    "Eschew Obfuscation"
FDA/CBER Biophysics Lab       |____/     |=|
Bethesda, MD  U.S.A.          |   \    / |=|  ( Not an official statement or
[email-masked]          |    \  /  |=|    position of the FDA; for that,
[email-masked]              \/   |=|    see   http://www.fda.gov  )