From: Swarna Patra (swarna_at_physics.usyd.edu.au)
Date: Sun Jan 16 2005 - 20:17:55 CST
hi,
I am getting error while using freeenergy on in configuration file. please
let me know where I need to give the numsteps..
the error is
Info: ***********************************
FreeEnergy: Not enough steps to complete pfm & mcti blocks
FreeEnergy: Num Steps Needed = 4320002
FreeEnergy: Num Steps Requested = 0
FATAL ERROR: FreeEnergy: Fatal Run-Time Error
------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: FreeEnergy: Fatal Run-Time Error
regards
swarna
On Tue, 11 Jan 2005, Edward Patrick Obrien wrote:
>
> Hi Swarna,
> Their is relatively good documentation and discussions on this. Here is
> the portion I add to my namd configuration file, it holds the two methane
> centers (carbon) at a fixed distance using harmonic restraints. I then use
> the WHAM equations to combine the results to get the free energy curve.
>
> # restraints to hold methanes apart
> freeEnergy on
> freeEnergyConfig {
> urestraint {
> dist pmf (CH4,821,C)(CH4,822,C) kf=25, low=8.5, hi=3.2
> }
>
> mcti
> {
> task = stepup
> equiltime = 60000 fs
> accumtime = 100000 fs
> numsteps = 27
> print = 1000 fs
> }
> mcti
> {
> task = stepdown
> }
> }
>
> Ed
>
> On Wed, 12 Jan 2005, Swarna Patra wrote:
>
> > hi
> > can anyone help me in pmf calculation...I am not able to set the
> > configuration file correctly..please give me a sample configurationfile if
> > anyone has.
> > thanks
> > swarna
> >
> >
>
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