[gmx-developers] g_rmsf problem

[TAPO (Thomas Agersten Poulsen)]

Dear list,

	I have the following 2 problems using g_rmsf -oq to put RMDs of
C_alphas as B-factors in a PBD file:

1) On a 10ns trajectory the C_alpha atoms are displaced right out of the
box! This happens when using -b 0 -e 10000 or -b 0 -e 9000, but not using -b
0 -e 1000 or -b 0 -e 2000. 

2) The -q some.pdb -oq some_other does not seem to work. The original
B-factors in some.pdb are copied unchanged to some_other.pdb.

Hope somebody can help.
Best regards
Thomas


Thomas A. Poulsen (TAPo)
Novozymes A/S
1US.24
DK-2880 Bagsværd
+45 44 42 27 23