warnings during NAMD simulations.

From: Lv Shouqin (shouqinlv_at_hotmail.com)
Date: Fri Feb 20 2004 - 06:25:12 CST

Welcome your judgement and understanding eagerly?
1) Following the warning during my simulation:
duplicate dihedral entry for OB-CD-OS-CT3 previous values multiplicity 1
k=0.965 n=1 delta=180
increasing multiplicity to 2:
k=3.85 n=2 delta=180
I found that there are two or more sets of dihedral parameters for some
atoms, which set will be chosen by the program NAMD during simulations?
2) I found two kinds of warnings like this:
A) 1 margin violations detected during timestep 38.
B) residue 7 out of order in segment WT, lookup for additional residues in
this segment disabled.
What do they mean, whats the reason for showing these warnings, and what
s the influence on simulation results?
Thanks a lot!
Shouqin Lv

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