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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Received on Mon Apr 22 2013 - 12:30:02 PDT
