On Wed, Jun 24, 2015 at 4:45 PM, Arun Srikanth <askforarun.gmail.com> wrote:
> Thanks. I have another question now.
>
> I am preparing a mixture of two molecules in the ratio of 3:2.
> I have the individual topology files of the molecules from tleap.
> I have also generated the topology file for the mixture(3:2) from tleap
> The number of dihedrals for the mixture is 685 (including impropers). The
> individual number of dihedrals are 160 and 102 for each of the molecules.
> Now for 3:2 ratio the total number of dihedrals should be 684 (3x160
> +2x102). However I am getting one dihedral extra from the topology file of
> the mixture.
>
> Why is this so ?
>
No clue. Any idea *what* the extra dihedral term is? If not, can you
send me the relevant files to try and reproduce this?
Thanks,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jun 24 2015 - 14:30:05 PDT
