NAMD: constraints while heating

From: Seth Lilavivat (sethl_at_gatech.edu)
Date: Mon Feb 04 2008 - 15:35:46 CST

Dear NAMD Community,

I am new to NAMD and am still a little confused about how to apply
constraints to my solute while heating my system up. I searched the archives
of the mailing list and looked at the users manual but I keep getting errors
making believe that I am not applying them correctly. The constraints
portion of my configuration file look something like the following:

############################################################
## Constraints
                      ##
############################################################

contraints on
consref reference.pdb
conskfile reference-with-constants.pdb
conskcol B
constraintScaling 1.0

###########################################################

So the consref file is simply the coordinates at I am starting the
simulation from. The conskfile is the same file with the exception that the
beta column has been filled with the force constant of my restraint for the
coresponding atoms. I get the following error when I try and run the
simulation:

Warning: The following variables were set in the
Warning: configuation file but were not needed
Warning: consref
Warning: conskfile
Warning: conskcol
Warning: constraintScaling
ERROR: The following variables were set in the
ERROR: configuration file but are NOT VALID
ERROR: contraints
FATAL ERROR: ERROR(S) IN THE CONFIGURATION FILE

Any help is greatly appreciated!

Thanks,
Seth

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:49:13 CST