AMBER Archive (2004)

Subject: AMBER: About STD in NMODE

From: Xiao He (hx_at_itcc.nju.edu.cn)
Date: Wed Oct 20 2004 - 11:06:15 CDT

Dear Amber users,

When I do NMODE program,the STD of translation and rotation is very small,while that of vibration is very huge.
What's the problem? Thanks in advance!

# COMPLEX RECEPTOR LIGAND
 
# ----------------------- ----------------------- ---------------------- 

--
#                  MEAN        STD         MEAN        STD         MEAN        STD
#          ======================= ======================= ======================
==
TSTRA             16.96       0.00        16.95       0.00        12.78       0.00
TSROT             17.62       0.01        17.62       0.01        10.01       0.00
TSVIB           2872.65      16.07      2844.30      17.86        15.89       0.02
TSTOT           2907.22      16.08      2878.87      17.86        38.68       0.02

#                    DELTA
#          -----------------------
#                  MEAN        STD
#          =======================
TSTRA            -12.77       0.00
TSROT            -10.00       0.01
TSVIB             12.45      19.87
TSTOT            -10.32      19.87

　　　　　　　　Xiao He
　　　　　　　　hx_at_itcc.nju.edu.cn
　　　　　　　　　　2004-10-21

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu