problem about namdstats.tcl

From: Hasan haska (hasanhaska_at_yahoo.com)
Date: Wed Apr 01 2015 - 01:34:32 CDT

• Next message: Jérôme Hénin: "Re: Enerygy Minimization of a homology modelled structure in NAMD"
• Previous message: Kevin C Chan: "Minimisation not converged"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Dear All,

I tried to use namdstats.tcl script to compute the average values of TOTAL, TEMP, PRESSAVG and VOLUME at the end of the NPT run witout minimization. But I saw this error in below. Could you please help me to solve this problem ?

Thanks.

>Main< (WATER) 62 % source namdstats.tcl
Usage: data_avg <logfile> [<first timestep> <last timestep>]
   <first timestep> and <last timestep> may be entered as numbers or
   <first timestep> = 'first' will start at the beginning of the simulation
   <last timestep> = 'last' will go to the end of the simulation
Usage: data_time <data stream> <logfile> [<first timestep> <last timestep>]
   <data stream> = BOND, ANGLE, DIHED, IMPRP, ELECT, VDW, BOUNDARY, MISC, KINETIC, TOTAL, TEMP, TOTAL2, TOTAL3, TEMPAVG
>Main< (WATER) 63 % data_avg md_water.out first last
Calculating averages...
can't read "ts(0)": no such variable
>Main< (WATER) 64 %

• Next message: Jérôme Hénin: "Re: Enerygy Minimization of a homology modelled structure in NAMD"
• Previous message: Kevin C Chan: "Minimisation not converged"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Tue Dec 27 2016 - 23:21:02 CST