From: Leonardo Herrera (ldhz04_at_yahoo.com.mx)
Date: Fri Apr 01 2011 - 19:04:21 CDT
Hi namd user's
In my output I found a lot of information (see down),
the colvars module write step by step. Anybody knows how can I write
every 10000 steps or the command to do this? and if it should be in
colvarconfig file or the main config file?
..
colvars: Collective variables module, step no. 2001
colvars: Calculating collective variables.
colvars: Calculating colvar "cuA1".
...
...
...
colvars: ----------------------------------------------------------------------
colvars: colvarproxy_namd, step no. 2001
colvars: Updating internal data.
colvars: Found a force applied to atom 7508: ( -65.5284 , -154.291 , -195.929 ); current total is ( 0 , 0 , 0 ).
colvars:
Found a force applied to atom 7508: ( -104.604 , 195.469 , -130.821 );
current total is ( -65.5284 , -154.291 , -195.929 ).
colvars:
Found a force applied to atom 7508: ( -161.733 , -146.967 , 133.691 ); current total is ( -170.132 , 41.1777 , -326.75 ).
colvars:
Found a force applied to atom 7508: ( 84.7221 , 30.3896 , 60.1819 );
current total is ( -331.866 , -105.789 , -193.059 ).
colvars: Found a force applied to atom 7508: ( 80.7885 , -12.5684 , -18.1404 ); current total is ( -247.144 , -75.3992 , -132.87
....
....
....
thanks in advance.
MenB Leonardo David Herrera Zúñiga POSGRADO EN QUÍMICA UAMI Biofisicoquímica Universidad Autonoma Metropolitana IztapalapaTel. +52 (55) 5804 4674 ldhz04_at_yahoo.com.mx
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:56:54 CST