RE: mail about error in configuration files

From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Mon Mar 25 2019 - 12:03:53 CDT

Read the user guide. You can't use standard tcl commands (like if statements) or any interface tcl provides to NAMD (http://www.ks.uiuc.edu/Research/namd/2.13/ug/node9.html#SECTION00052200000000000000), but you can do things like ask for minimization (http://www.ks.uiuc.edu/Research/namd/2.13/ug/node34.html)>) along with setting numsteps (http://www.ks.uiuc.edu/Research/namd/2.13/ug/node35.html).

-Josh

On 2019-03-25 08:05:40-06:00 owner-namd-l_at_ks.uiuc.edu wrote:

Dear namd users than you for previous reply
                              I want to include the following stepl in my namd configuration file
My configuration files contain the following lines for minimization
# Minimization
if {1} {
minimize 30000
reinitvels 200
}

I goth the following error because my namd compiled without tcl support

ERROR: configuration file but are NOT VALID
ERROR: run
ERROR: reinitvels
ERROR: minimize
ERROR: set
ERROR: if

How to do minimization without tcl support

With High regards
S.VIDHYASANKAR

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