Re: Free Energy/ ERROR

From: Kramer Campen (campen_at_geosc.psu.edu)
Date: Tue Mar 13 2007 - 09:11:25 CDT

Dear Arturas:

In order to use this tool you need to specify the number of steps
NAMD should run. In many of the tutorials describing other NAMD
simulations this is often done using the command - run xxxx - (where
xxxx is the number of steps). For reasons that I don't understand,
any of the "free energy of conformational change" tools require you
to specify this information using the command - numsteps xxxx. In
your case you just want to add,

numsteps 200002

after the portion of the config file specifying the free energy
parameters and you should be able to overcome this error.

Kramer

At 04:37 PM 3/12/2007, Arturas Ziemys wrote:

>Hi,
>
>I try simulated some toy-system to test Free Energy of
>Conformational change, but I fail with error kind of:
>
>Info: ***********************************
>FreeEnergy: Not enough steps to complete pfm & mcti blocks
>FreeEnergy: Num Steps Needed =
>FreeEnergy: Num Steps Requested = 0
>FATAL ERROR: FreeEnergy: Fatal Run-Time Error
>
>I found no answer on mailing list. What is the problem ?
>
>Arturas

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