Hi Giuseppina,
I don't think you really can.
aMD is unconstrained MD. This means that a boost potential is applied
to all the dihedrals of your systems. This lets the system evolve
without adding artificial reaction coordinates ..
however, check with the developers.
giulia
2016-04-29 9:56 GMT-07:00 Giuseppina La Sala <Giuseppina.LaSala.iit.it>:
> Hi everyone,
> I want to perform an accelerated MD simulation using only a specified set of dihedral angles of my protein.
> My question is: how do I edit the input file to specify the residues of interest?
> Thank you in advance
>
> Josephine
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Apr 29 2016 - 12:00:03 PDT
