Hi Rahul,
I think those kinds of weight changes only work with nmropt-type restraints
and not the ntr-type cartesian restraints. The only way that I know how to
do what you are asking is to run multiple simulations in quick succession.
I would be quite excited if someone could tell me I am wrong.
Regards,
Brian
On Mon, Apr 22, 2013 at 3:11 PM, Rahul Banerjee <
rahul.banerjee.chemistry.msu.edu> wrote:
> Dear Amber users,,
>
> I am running equilibration simulation in presence of a finite positional
> restraint on all heavy atoms of my system. How can I reduce the restraint
> force gradually in 1000 steps? My reference structure is the starting
> structure of the simulation. I am using following script below. At the
> final step the restraint energy should be zero as the 'k' goes to zero. But
> it is not so. Am I wrong conceptually?
>
> With best regards,
> Rahul
>
> Equil
> &cntrl
> imin=0,irest=0,ntx=1,
> nstlim=1000,dt=0.002,
> ntc=2,ntf=2,
> cut=10.0, ntb=2, ntp=1, taup=2.0,
> ntwe=5, ntpr=5, ntwx=5, ntwr=5,
> ntt=3, gamma_ln=2.0, ig=-1
> temp0=300.0, nmropt=1,
> ntr=1, restraintmask=':1-120&!.H=', restraint_wt=8.0,
> /
> &wt
> TYPE='REST', istep1 =0, istep2 = 1000,
> value1 = 8.0, value2 = 0,
> /
> &wt type = 'END'
> /
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>
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Brian Radak : BioMaPS
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Received on Mon Apr 22 2013 - 13:30:02 PDT
