AMBER Archive (2000)

Subject: soft repulsion option

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In performing minimization I got stars in the .sandout (EEL value) and
in the .restrt although the system reaches the convergence. It happens
with ISFTRP=1, if =0 no problems. Here is the input file:

#cdk2-parametri mg
#
 &cntrl
 imin=1,nmrmax=0,
 ntx=1,irest=0,
 ntpr=50,ntwx=50,ntwv=0,ntwe=50,ntwxm=0,
 ntf=1,idiel=1,dielc=1.0,cut=10.0,
 nsnb=25,scnb=2.0,scee=1.2,
 isftrp=1,
 cut2nd=15.0,
 ibelly=1,
 maxcyc=10000,ncyc=2000,ntmin=1,
 dx0=0.01,dxm=0.5,drms=0.15,
 &end
residui che si muovono
RES 302 3323
END
END

Where is the problem ?

Cristina Dezi

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