On Fri, Jul 26, 2013, loue chen wrote:
>
> I am interested in molecular dynamics simulation with small molecule and
> protein to explore selectivity mechanism. But unfortunately I have
> encountered some problem and I need help.
>
> 3). I tried to use prmcheck in order to use default force field but the
> results were not satisfactory.
"Not satisfactory" is not very informative. Tutorial B4 walks you through the
procedure to generate files for ligands like yours. Note that parmchk is a
part of this procedure, only part of it. You should start by running
"antechamber".
....dac
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Received on Thu Jul 25 2013 - 11:00:02 PDT
