Hi,
energy minimization
&cntrl
iwrap=1, ntxo=2, ioutfm=1,
imin=1, maxcyc=20000, ntmin=1, ncyc=90000,
ntwr = 50, ntpr = 50,
ntr=1, restraint_wt=2.0, restraintmask=':1-791.CA,C,O,N',
&end
END
END
Greeting,
Hector
>
> Dear AmberUsers,
> I would like to run a MD simulation constraining backbone dihedrals such
> that my complex is able to relax but does not deviate too much from the
> original structure.
> Does someone know how I may achieve this?
>
> Thank you,
> Federica Maschietto
>
>
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> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--------------------------------------
Dr. Hector A. Baldoni
Profesor Titular (FQByF-UNSL)
Investigador Adjunto (IMASL-CONICET)
Area de Quimica General e Inorganica
Universidad Nacional de San Luis
Chacabuco 917 (D5700BWS)
San Luis - Argentina
hbaldoni at unsl dot edu dot ar
Tel.:+54-(0)266-4520300 ext. 6157
--------------------------------------
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Received on Fri Sep 25 2020 - 17:30:02 PDT
