Hi!
Well, I think it is not possible to decrease the restraint weight in
such a way. See:
http://amber.ch.ic.ac.uk/archive/200411/0359.html
Regards
Daniel Cappel
Andrew Borgert schrieb:
> amber users,
> I am attempting to slowly decrease the Cartesian restraints weight
> ('restraint_wt') over time using nmropt=1
>
> here is the relevent part of my script:
> &cnrl
> ...
> ...
> ...
> nmropt=1,
> restraintmask=':1-15'
> /
> &wt type='RESTRAINT_WT',istep1=0,istep2=500000,value1=5.0,value2=0.0,/
> &wt type='END'/
>
> I am getting the following error in my output file:
>
> ...
> ...
> ...
> --------------------------------------------------------------------------------
>
> 3. ATOMIC COORDINATES AND VELOCITIES
> --------------------------------------------------------------------------------
>
>
>
>
> begin time read from input coords = 0.000 ps
>
> Begin reading energy term weight changes/NMR restraints
> WEIGHT CHANGES:
> Error: Invalid TYPE flag in line:
> RESTRAIN 0 500000 5.000000 0.000000 0 0
>
>
>
> Am I doing something wrong, or is RESTRAINT_WT being truncated by the
> code to RESTRAIN, which doesn't exist?
>
> Thanks,
> Andrew Borgert
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Received on Sun Mar 02 2008 - 06:07:20 PST
